Molecule card · MolClass #37782
14742857
14742857: 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
- 14742857Mitochondrial Fusion · compound_name
- MolClass ID
- 37782
- InChIKey
- RXLAMERNRKZAME-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(c(cc3(NC(=O)C2CC(=O)NC=1CCCC(=O)C=12))OC)Cl
- Standard InChI
- InChI=1S/C18H19ClN2O5/c1-25-14-8-12(15(26-2)7-10(14)19)21-18(24)9-6-16(23)20-11-4-3-5-13(22)17(9)11/h7-9H,3-6H2,1-2H3,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2C=3[CH]CCCC3N[CH]C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.442
- 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 · 14742857