Molecule card · MolClass #27907
7973208
7973208: 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
- 7973208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27907
- InChIKey
- AULAWLRXXWVDBA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn1cc(nn1)c2ccccc2
- Standard InChI
- InChI=1S/C12H13N3O2/c1-2-17-12(16)9-15-8-11(13-14-15)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
- Stored Murcko scaffold
- n1nc(c[nH]1)-c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.039
- 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 · 7973208