Molecule card · MolClass #45915
14729745
14729745: 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
- 14729745Mitochondrial Fusion · compound_name
- MolClass ID
- 45915
- InChIKey
- FIBIBAITWGRILM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1NCCNC1(=O))Nc2cc(cc(c2)Cl)Cl
- Standard InChI
- InChI=1S/C12H13Cl2N3O2/c13-7-3-8(14)5-9(4-7)17-11(18)6-10-12(19)16-2-1-15-10/h3-5,10,15H,1-2,6H2,(H,16,19)(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]NCCN2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.887
- 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 · 14729745