Molecule card · MolClass #31373
3715104
3715104: 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
- 3715104Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31373
- InChIKey
- BOFMBAZGOKKGQV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc1ccc(F)c(F)c1N2CCCCCC2(=O)
- Standard InChI
- InChI=1S/C15H18F2N2O/c1-2-9-18-12-8-7-11(16)14(17)15(12)19-10-5-3-4-6-13(19)20/h2,7-8,18H,1,3-6,9-10H2
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.695
- 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 · 3715104