Molecule card · MolClass #35482
860151
860151: 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
- 860151Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35482
- InChIKey
- LDYNNTCCQHKPHF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC(NCc1ccco1)C(=O)OCC2CCCO2
- Standard InChI
- InChI=1S/C14H19NO6/c16-13(17)7-12(15-8-10-3-1-5-19-10)14(18)21-9-11-4-2-6-20-11/h1,3,5,11-12,15H,2,4,6-9H2,(H,16,17)
- Stored Murcko scaffold
- o1cccc1CNC[CH]OCC2OCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.07
- 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 · 860151