Molecule card · MolClass #48740
4245453
4245453: 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
- 4245453Mitochondrial Fusion · compound_name
- MolClass ID
- 48740
- InChIKey
- CRWCXXMAVSCOEM-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(Nc1ccc2OCCOc2(c1))NC(=O)N3C4CCCCC4
- Standard InChI
- InChI=1S/C18H21N3O4/c22-17-11-16(20-18(23)21(17)13-4-2-1-3-5-13)19-12-6-7-14-15(10-12)25-9-8-24-14/h6-7,10-11,13,19H,1-5,8-9H2,(H,20,23)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)NC3=C[CH]N([CH]N3)C4CCCCC4
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
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.151
- 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 · 4245453