Molecule card · MolClass #32371
17514161
17514161: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17514161Antifungal Pump Inhibitors · compound_name17514161Mitochondrial Fusion · compound_name
- MolClass ID
- 32371
- InChIKey
- CASBYPZBKSLVOJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NNC(=O)C(=O)N2CCCCC2
- Standard InChI
- InChI=1S/C14H19N3O2/c1-11-5-7-12(8-6-11)15-16-13(18)14(19)17-9-3-2-4-10-17/h5-8,15H,2-4,9-10H2,1H3,(H,16,18)
- Stored Murcko scaffold
- c1ccc(cc1)NN[CH][CH]N2CCCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.706
- 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 · 17514161
Mitochondrial Fusion
Dataset #19 · 17514161