Molecule card · MolClass #33598
3715503
3715503: 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
- 3715503Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33598
- InChIKey
- BBHQIDKHQRYTRC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)n1c2ccccc2)c3nnco3
- Standard InChI
- InChI=1S/C14H13N3O/c1-10-8-13(14-16-15-9-18-14)11(2)17(10)12-6-4-3-5-7-12/h3-9H,1-2H3
- Stored Murcko scaffold
- n1nc(oc1)-c2ccn(c2)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.949
- 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 · 3715503