Molecule card · MolClass #30215
85146496
85146496: 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
- 85146496Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30215
- InChIKey
- SFAPUUFRZNEGJO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCCc1cn(nn1)C2=Cc3ccccc3(OC2(=O)))C4CCC4
- Standard InChI
- InChI=1S/C18H17N3O4/c22-17(12-5-3-6-12)24-9-8-14-11-21(20-19-14)15-10-13-4-1-2-7-16(13)25-18(15)23/h1-2,4,7,10-12H,3,5-6,8-9H2
- Stored Murcko scaffold
- n1nn(cc1CCO[CH]C2CCC2)C=3[CH]Oc4ccccc4C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 85146496