Molecule card · MolClass #31661
49735036
49735036: 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
- 49735036Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31661
- InChIKey
- BVMPAACPIYTPDO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCN2C(=O)C(Oc1cccnc12)c3ccccc3)NCc4ccccc4(F)
- Standard InChI
- InChI=1S/C24H22FN3O3/c25-19-11-5-4-10-18(19)16-27-21(29)13-7-15-28-23-20(12-6-14-26-23)31-22(24(28)30)17-8-2-1-3-9-17/h1-6,8-12,14,22H,7,13,15-16H2,(H,27,29)
- Stored Murcko scaffold
- n1cccc2OC([CH]N(c12)CCC[CH]NCc3ccccc3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.405
- 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 · 49735036