Molecule card · MolClass #29951
7977616
7977616: 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
- 7977616Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29951
- InChIKey
- QDNQMSGZEOGPTE-MHWRWJLKSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C(C=NCc1ccccn1)=C(O)C2)
- Standard InChI
- InChI=1S/C15H18N2O2/c1-15(2)7-13(18)12(14(19)8-15)10-16-9-11-5-3-4-6-17-11/h3-6,10,18H,7-9H2,1-2H3/b16-10+
- Stored Murcko scaffold
- n1ccccc1CN=CC=2[CH]CCCC2
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
- 4
- 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
- 62.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.318
- 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 · 7977616