Molecule card · MolClass #32404
4240532
4240532: 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
- 4240532Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32404
- InChIKey
- VFCFYLLZBNXFNE-HKWRFOASSA-N
- Canonical SMILES
- CCCCN(CC)CCN=C1C(=O)C(O)=C1N2CCN(CC2)C(=O)OCC
- Standard InChI
- InChI=1S/C19H32N4O4/c1-4-7-9-21(5-2)10-8-20-15-16(18(25)17(15)24)22-11-13-23(14-12-22)19(26)27-6-3/h25H,4-14H2,1-3H3/b20-15-
- Stored Murcko scaffold
- [N]1CCN(C=2[CH][CH]C2)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.362
- 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 · 4240532