Molecule card · MolClass #25854
89854541
89854541: 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
- 89854541Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25854
- InChIKey
- BWOJRANPNZQPAO-SFYZADRCSA-N
- Canonical SMILES
- Cc1cc(no1)N3OC2C=CC3(C2)
- Standard InChI
- InChI=1S/C9H10N2O2/c1-6-4-9(10-12-6)11-7-2-3-8(5-7)13-11/h2-4,7-8H,5H2,1H3/t7-,8+/m1/s1
- Stored Murcko scaffold
- n1occc1N2OC3C=CC2C3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.592
- 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 · 89854541