Molecule card · MolClass #40637
4248101
4248101: 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
- 4248101Mitochondrial Fusion · compound_name
- MolClass ID
- 40637
- InChIKey
- YCPYCLJRNNXUFV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)N4C(=O)C2CCCN2C4(c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C19H18ClFN2O2/c1-25-17-9-8-14(11-15(17)20)23-18(12-4-6-13(21)7-5-12)22-10-2-3-16(22)19(23)24/h4-9,11,16,18H,2-3,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3N(CCC3)C2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.99
- 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 · 4248101