Molecule card · MolClass #44582
4240492
4240492: 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
- 4240492Mitochondrial Fusion · compound_name
- MolClass ID
- 44582
- InChIKey
- AWCZGANCVVJOCQ-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NC(=O)c2nnc(O)c1ccccc12)C3(C)
- Standard InChI
- InChI=1S/C17H21N3O2/c1-10-6-5-9-14(11(10)2)18-17(22)15-12-7-3-4-8-13(12)16(21)20-19-15/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,18,22)(H,20,21)
- Stored Murcko scaffold
- n1nc([CH]NC2CCCCC2)c3ccccc3c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.655
- 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.
Mitochondrial Fusion
Dataset #19 · 4240492