Molecule card · MolClass #27045
24822398
24822398: 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
- 24822398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27045
- InChIKey
- WVANFBWIAZCONH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2cc3nccc(c1ccco1)n3(n2)
- Standard InChI
- InChI=1S/C11H7N3O3/c15-11(16)7-6-10-12-4-3-8(14(10)13-7)9-2-1-5-17-9/h1-6H,(H,15,16)
- Stored Murcko scaffold
- n1ccc(-c2occc2)n3nccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.801
- 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 · 24822398