Molecule card · MolClass #37352
17432064
17432064: 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
- 17432064Mitochondrial Fusion · compound_name
- MolClass ID
- 37352
- InChIKey
- SEKVKQCZTWXZKR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N3C(=C(C#N)C(=O)NC23(CCCCC2))S
- Standard InChI
- InChI=1S/C17H19N3OS/c1-12-5-7-13(8-6-12)20-16(22)14(11-18)15(21)19-17(20)9-3-2-4-10-17/h5-8,22H,2-4,9-10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]NC23CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.181
- 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 · 17432064