Molecule card · MolClass #30810
845769
845769: 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
- 845769Antifungal Pump Inhibitors · compound_name845769Mitochondrial Fusion · compound_name
- MolClass ID
- 30810
- InChIKey
- CLZCCWWVXDLTON-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=C(C1)N2CCNCC2)
- Standard InChI
- InChI=1S/C12H20N2O/c1-12(2)8-10(7-11(15)9-12)14-5-3-13-4-6-14/h7,13H,3-6,8-9H2,1-2H3
- Stored Murcko scaffold
- C=1[CH]CCCC1N2CCNCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.434
- 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 · 845769
Mitochondrial Fusion
Dataset #19 · 845769