Molecule card · MolClass #29276
7976391
7976391: 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
- 7976391Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29276
- InChIKey
- CFCGUCORRSEWOX-UHFFFAOYSA-N
- Canonical SMILES
- CCn2ccnc2(C(O)c1cccc(c1)OC)
- Standard InChI
- InChI=1S/C13H16N2O2/c1-3-15-8-7-14-13(15)12(16)10-5-4-6-11(9-10)17-2/h4-9,12,16H,3H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1Cc2ccccc2
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
- 2
- 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
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.378
- 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 · 7976391