Molecule card · MolClass #31359
852750
852750: 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
- 852750Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31359
- InChIKey
- RCRBLLBFYVWIES-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)N3CC24(C=CC(O2)C(C(=O)O)C4(C3(=O)))
- Standard InChI
- InChI=1S/C13H12N2O5/c1-6-4-8(14-20-6)15-5-13-3-2-7(19-13)9(12(17)18)10(13)11(15)16/h2-4,7,9-10H,5H2,1H3,(H,17,18)
- Stored Murcko scaffold
- n1occc1N2[CH]C3CC4OC3(C=C4)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.516
- 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 · 852750