Molecule card · MolClass #27502
14732525
14732525: 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
- 14732525Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27502
- InChIKey
- NJAHJZIAJNUJIC-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)N(CNC(=O)c1ccccc1)C(N2)=S
- Standard InChI
- InChI=1S/C13H13N3O2S/c1-9-7-11(17)16(13(19)15-9)8-14-12(18)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)(H,15,19)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCN2[CH]C=CN[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.178
- 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 · 14732525