Molecule card · MolClass #41976
4240811
4240811: 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
- 4240811Mitochondrial Fusion · compound_name
- MolClass ID
- 41976
- InChIKey
- ACECVLFYPXUCDT-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=C(C=1CCCC=1N4(CC(=O)N2CCC3(CC2)(OCCO3)))c5ccccc5Cl
- Standard InChI
- InChI=1S/C23H25ClN2O4/c24-19-6-2-1-4-16(19)18-14-21(27)26(20-7-3-5-17(18)20)15-22(28)25-10-8-23(9-11-25)29-12-13-30-23/h1-2,4,6,14H,3,5,7-13,15H2
- Stored Murcko scaffold
- O1CCOC12CCN([CH]CN3[CH]C=C(c4ccccc4)C5=C3CCC5)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.909 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.132
- 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 · 4240811