Molecule card · MolClass #38090
4247088
4247088: 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
- 4247088Mitochondrial Fusion · compound_name
- MolClass ID
- 38090
- InChIKey
- BDHGLBTVQJOTFI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)N4C(=O)C2CCCN2C4(c3cccc(C)c3)
- Standard InChI
- InChI=1S/C20H21ClN2O2/c1-13-5-3-6-14(11-13)19-22-10-4-7-17(22)20(24)23(19)15-8-9-18(25-2)16(21)12-15/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3
- 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
- 356.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.266
- 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 · 4247088