Molecule card · MolClass #32991
853502
853502: 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
- 853502Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32991
- InChIKey
- POHLIGPLBOKZHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c4ccc(N)cc4(nc3(c1ccc2nc(N)sc2(c1)))
- Standard InChI
- InChI=1S/C15H13N5S/c1-20-12-5-3-9(16)7-11(12)18-14(20)8-2-4-10-13(6-8)21-15(17)19-10/h2-7H,16H2,1H3,(H2,17,19)
- Stored Murcko scaffold
- n1csc2cc(ccc12)-c3nc4ccccc4[nH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.849
- 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 · 853502