Molecule card · MolClass #27402
26671653
26671653: 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
- 26671653Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27402
- InChIKey
- CHBXMWOMGIWOGQ-XFFZJAGNSA-N
- Canonical SMILES
- OC(=CC1=Nc2cc(ccc2(OC1(=O)))Cl)c3cccs3
- Standard InChI
- InChI=1S/C14H8ClNO3S/c15-8-3-4-12-9(6-8)16-10(14(18)19-12)7-11(17)13-2-1-5-20-13/h1-7,17H/b11-7-
- Stored Murcko scaffold
- N1=C([CH]Oc2ccccc12)C=Cc3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.738 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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 · 26671653