Molecule card · MolClass #31195
4247806
4247806: 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
- 4247806Antifungal Pump Inhibitors · compound_name4247806Mitochondrial Fusion · compound_name
- MolClass ID
- 31195
- InChIKey
- XXGYLVGJPUMZGF-UHFFFAOYSA-N
- Canonical SMILES
- CCCC2c3ccc(C)n3(CCN2(C(=O)Nc1ccccc1Cl))
- Standard InChI
- InChI=1S/C18H22ClN3O/c1-3-6-16-17-10-9-13(2)21(17)11-12-22(16)18(23)20-15-8-5-4-7-14(15)19/h4-5,7-10,16H,3,6,11-12H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2Cc3cccn3CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.759
- 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 · 4247806
Mitochondrial Fusion
Dataset #19 · 4247806