Molecule card · MolClass #34677
24802764
24802764: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24802764Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34677
- InChIKey
- DBNXUUKMCWJITD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)C(=O)CC(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C16H13ClO3/c1-10-6-7-14(18)12(8-10)16(20)9-15(19)11-4-2-3-5-13(11)17/h2-8,18H,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[CH]c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 16953357#51343
- 14735795#51582
- 14720631#51923
- Cc1ccccc1C(=O)CC(=O)c1ccccc1O#152701
- COc1ccc(cc1)C(=O)CC(=O)c1cc(C)ccc1O#152711
- Cc1ccc(c(O)c1)C(=O)CC(=O)c1ccccc1C#152719
- Oc1ccccc1C(=O)CC(=O)c1ccc(Cl)cc1#152727
- Oc1ccccc1C(=O)CC(=O)c1ccccc1Cl#152728
- COc1ccc(cc1)C(=O)CC(=O)c1ccccc1O#152729
- Cc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1C#152736
- Cc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1#152744
- Oc1ccccc1C(=O)CC(=O)c1cccc(F)c1#152758
- COc1ccc(cc1)C(=O)CC(=O)c1ccc(C)cc1O#152760
- Cc1ccc(cc1)C(=O)CC(=O)c1ccccc1O#152761
- Cc1ccc(cc1)C(=O)CC(=O)c1cc(C)ccc1O#152766
- Cc1cccc(c1)C(=O)CC(=O)c1ccc(C)cc1O#152768
- Cc1cccc(c1)C(=O)CC(=O)c1ccccc1O#152769
- Cc1ccc(c(O)c1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C#152771
- COc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1#152779
- Oc1ccccc1C(=O)CC(=O)c1ccc(Br)cc1#152796
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.741
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24802764