Molecule card · MolClass #35401
4260835
4260835: 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
- 4260835Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35401
- InChIKey
- FBQZIFINKGMUAF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC(=O)COc2ccccc2(C)
- Standard InChI
- InChI=1S/C15H16N2O2/c1-11-6-3-4-8-13(11)19-10-15(18)17-14-9-5-7-12(2)16-14/h3-9H,10H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1ccccc1N[CH]COc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.692
- 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 · 4260835