Molecule card · MolClass #47582
14721738
14721738: 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
- 14721738Mitochondrial Fusion · compound_name
- MolClass ID
- 47582
- InChIKey
- VLDIVPTWXCHYAK-YBFXNURJSA-N
- Canonical SMILES
- CC3(C)(Cc2c(C#N)c(N=CN1CCCC1)sc2C(C)(C)N3)
- Standard InChI
- InChI=1S/C17H24N4S/c1-16(2)9-12-13(10-18)15(19-11-21-7-5-6-8-21)22-14(12)17(3,4)20-16/h11,20H,5-9H2,1-4H3/b19-11+
- Stored Murcko scaffold
- N(=CN1CCCC1)c2sc3c(c2)CCNC3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.303
- 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 · 14721738