Molecule card · MolClass #34989
17513155
17513155: 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
- 17513155Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34989
- InChIKey
- LCHKXPXWDLBGEY-UHFFFAOYSA-N
- Canonical SMILES
- CCC4(C(=O)c1ccc(cc1)Cl)(C3c5ccccc5(OC(=O)C34(C(=O)Nc2ccccc2)))
- Standard InChI
- InChI=1S/C26H20ClNO4/c1-2-25(22(29)16-12-14-17(27)15-13-16)21-19-10-6-7-11-20(19)32-24(31)26(21,25)23(30)28-18-8-4-3-5-9-18/h3-15,21H,2H2,1H3,(H,28,30)
- Stored Murcko scaffold
- O1[CH]C2([CH]Nc3ccccc3)C([CH]c4ccccc4)C2c5ccccc15
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.895 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.729
- 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 · 17513155