Molecule card · MolClass #27887
4243633
4243633: 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
- 4243633Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27887
- InChIKey
- ACUQMMALPPXTQV-NTUHNPAUSA-N
- Canonical SMILES
- COc2cccc(C=Nc1cc(C)on1)c2(O)
- Standard InChI
- InChI=1S/C12H12N2O3/c1-8-6-11(14-17-8)13-7-9-4-3-5-10(16-2)12(9)15/h3-7,15H,1-2H3/b13-7+
- Stored Murcko scaffold
- n1occc1N=Cc2ccccc2
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.
- 7977070#51950
- S 04777#59222
- Cc1cc(N=Cc2cc(Cl)cc(Cl)c2O)no1#150859
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 67.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.9
- 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 · 4243633