Molecule card · MolClass #38414
24808240
24808240: 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
- 24808240Mitochondrial Fusion · compound_name
- MolClass ID
- 38414
- InChIKey
- VOVBNLLMSDTBLP-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(=O)CC(C)C)c3nnc(Cn2nnc1ccccc12)s3
- Standard InChI
- InChI=1S/C16H20N6OS/c1-4-21(15(23)9-11(2)3)16-19-18-14(24-16)10-22-13-8-6-5-7-12(13)17-20-22/h5-8,11H,4,9-10H2,1-3H3
- Stored Murcko scaffold
- n1nc(sc1)Cn2nnc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.147
- 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 · 24808240