Molecule card · MolClass #43575
17387280
17387280: 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
- 17387280Mitochondrial Fusion · compound_name
- MolClass ID
- 43575
- InChIKey
- UMACFRGFIPWFNX-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C2C(c1ccccc1)C(C#N)=C(N)N=C2S
- Standard InChI
- InChI=1S/C14H14N4OS/c1-17-13(19)11-10(8-5-3-2-4-6-8)9(7-15)12(16)18-14(11)20/h2-6,10-11H,16H2,1H3,(H,17,19)(H,18,20)
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)CC1
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.
- 26669460#29686
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.21
- 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 · 17387280