Molecule card · MolClass #34631
24815104
24815104: 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
- 24815104Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34631
- InChIKey
- QKSPWFPAPSSNHJ-FMIVXFBMSA-N
- Canonical SMILES
- CN(C)c3ccc(C=CC(=O)C1=C(O)Oc2ccccc2(C1(=O)))cc3
- Standard InChI
- InChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,24H,1-2H3/b12-9+
- Stored Murcko scaffold
- O1C=C([CH]C=Cc2ccccc2)[CH]c3ccccc13
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.147
- 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 · 24815104