Molecule card · MolClass #32217
4245904
4245904: 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
- 4245904Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32217
- InChIKey
- YTZCGABQLARSRM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)C(=O)C2=COC(=O)c1ccccc12
- Standard InChI
- InChI=1S/C15H17NO3/c1-3-4-9-16(2)14(17)13-10-19-15(18)12-8-6-5-7-11(12)13/h5-8,10H,3-4,9H2,1-2H3
- Stored Murcko scaffold
- O1C=Cc2ccccc2[CH]1
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.
- LOPAC 00853#393
- 85198167#29917
- 85146769#32361
- 22413544#46170
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.901
- 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 · 4245904