Molecule card · MolClass #29609
47203861
47203861: 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
- 47203861Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29609
- InChIKey
- FKVLEVTZACLFAJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc(C)nc2C(=CC(=O)C(=O)c12)N3CCOCC3
- Standard InChI
- InChI=1S/C16H16N2O5/c1-9-7-10(16(21)22-2)13-14(17-9)11(8-12(19)15(13)20)18-3-5-23-6-4-18/h7-8H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cccc(c12)N3CCOCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.782
- 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 · 47203861