Molecule card · MolClass #41013
14746003
14746003: 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
- 14746003Mitochondrial Fusion · compound_name
- MolClass ID
- 41013
- InChIKey
- CJSBBECUJITPTA-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c(cc(cc1Br)C2NC(=NO2)c3ccccc3)Br
- Standard InChI
- InChI=1S/C14H10Br2N2O2/c15-10-6-9(7-11(16)12(10)19)14-17-13(18-20-14)8-4-2-1-3-5-8/h1-7,14,19H,(H,17,18)
- Stored Murcko scaffold
- N=1OC(NC1c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.049 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.457
- 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 · 14746003