Molecule card · MolClass #30407
4259256
4259256: 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
- 4259256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30407
- InChIKey
- URLDYUBMKLZSHS-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCC(=O)N3(OCCCOc1ccc2CCCc2(c1))
- Standard InChI
- InChI=1S/C16H19NO4/c18-15-7-8-16(19)17(15)21-10-2-9-20-14-6-5-12-3-1-4-13(12)11-14/h5-6,11H,1-4,7-10H2
- Stored Murcko scaffold
- O(c1ccc2c(c1)CCC2)CCCON3[CH]CC[CH]3
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
- 2
- 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
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.059
- 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 · 4259256