Molecule card · MolClass #33611
14735152
14735152: 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
- 14735152Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33611
- InChIKey
- KOCZMILIFMURPN-BQYQJAHWSA-N
- Canonical SMILES
- Oc2cc(C=Cc1cccs1)nc3ccccc23
- Standard InChI
- InChI=1S/C15H11NOS/c17-15-10-11(7-8-12-4-3-9-18-12)16-14-6-2-1-5-13(14)15/h1-10H,(H,16,17)/b8-7+
- Stored Murcko scaffold
- n1c(C=Cc2sccc2)ccc3ccccc13
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
- 2
- 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
- 61.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.082
- 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 · 14735152