Molecule card · MolClass #30579
860777
860777: 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
- 860777Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30579
- InChIKey
- YOHBCDKKKWMDMQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)OC(C)=C1C(=O)Nc3cccc2nonc23
- Standard InChI
- InChI=1S/C14H11N3O4/c1-7-6-11(18)20-8(2)12(7)14(19)15-9-4-3-5-10-13(9)17-21-16-10/h3-6H,1-2H3,(H,15,19)
- Stored Murcko scaffold
- n1onc2c1cccc2N[CH]C3=CO[CH]C=C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.585
- 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 · 860777