Molecule card · MolClass #31962
49673039
49673039: 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
- 49673039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31962
- InChIKey
- ANAOIPQAWFKTSG-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(C1NC(=NO1)c2ccccc2(C))c3(OC)
- Standard InChI
- InChI=1S/C17H18N2O3/c1-11-7-4-5-8-12(11)16-18-17(22-19-16)13-9-6-10-14(20-2)15(13)21-3/h4-10,17H,1-3H3,(H,18,19)
- Stored Murcko scaffold
- N=1OC(NC1c2ccccc2)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.266
- 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 · 49673039