Molecule card · MolClass #35371
7972135
7972135: 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
- 7972135Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35371
- InChIKey
- YWKKQTJSTXXAPM-UHFFFAOYSA-N
- Canonical SMILES
- OCC15(C=CC(O1)C4C(=O)N(c2ccc(cc2)c3ccccc3)C(=O)C45)
- Standard InChI
- InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11,16-18,23H,12H2
- Stored Murcko scaffold
- O1C2C=CC1C3[CH]N([CH]C23)c4ccc(cc4)-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.592
- 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 · 7972135