Molecule card · MolClass #41897
14727808
14727808: 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
- 14727808Mitochondrial Fusion · compound_name
- MolClass ID
- 41897
- InChIKey
- MHMXMVHNNBHANO-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=C1CCc2ccccc2(N1)
- Standard InChI
- InChI=1S/C12H9N3/c13-7-10(8-14)12-6-5-9-3-1-2-4-11(9)15-12/h1-4,15H,5-6H2
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]CC2
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.
- Carteolol hydrochloride#1867
- 7978211#29383
- Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc21#155053
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.533
- 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 · 14727808