Molecule card · MolClass #42912
14745020
14745020: 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
- 14745020Mitochondrial Fusion · compound_name
- MolClass ID
- 42912
- InChIKey
- DAQPBWLCOLAKPG-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c4OC(N)=C(C#N)C(c2ccc(Br)s2)c34
- Standard InChI
- InChI=1S/C18H13BrN4OS/c1-10-15-16(13-7-8-14(19)25-13)12(9-20)17(21)24-18(15)23(22-10)11-5-3-2-4-6-11/h2-8,16H,21H2,1H3
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3sccc3)n1-c4ccccc4
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.
- 14730436#44224
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
- 105.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.395
- 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 · 14745020