Molecule card · MolClass #41117
14736349
14736349: 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
- 14736349Mitochondrial Fusion · compound_name
- MolClass ID
- 41117
- InChIKey
- YDFYWPBKXIXYRB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C3=NCN(c2ccc(cc2)Br)C(N3)=S
- Standard InChI
- InChI=1S/C15H12BrN3S/c16-12-6-8-13(9-7-12)19-10-17-14(18-15(19)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,20)
- Stored Murcko scaffold
- N1=C(N[CH]N(c2ccccc2)C1)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.
- 14746461#41047
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.273
- 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 · 14736349