Molecule card · MolClass #34908
22403708
22403708: 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
- 22403708Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34908
- InChIKey
- YOTOZCOBUCJFPA-ZHACJKMWSA-N
- Canonical SMILES
- COc1ccc(cc1)NC=CC(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H14ClNO2/c1-20-15-8-6-14(7-9-15)18-11-10-16(19)12-2-4-13(17)5-3-12/h2-11,18H,1H3/b11-10+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=CNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.398
- 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 · 22403708