Molecule card · MolClass #35279
14734141
14734141: 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
- 14734141Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35279
- InChIKey
- PBVNPAXBMIYDQZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(NCc2cccn2(C))=S
- Standard InChI
- InChI=1S/C14H17N3S/c1-11-5-7-12(8-6-11)16-14(18)15-10-13-4-3-9-17(13)2/h3-9H,10H2,1-2H3,(H2,15,16,18)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCc2ccc[nH]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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.949
- 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 · 14734141