Molecule card · MolClass #39513
24797885
24797885: 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
- 24797885Mitochondrial Fusion · compound_name
- MolClass ID
- 39513
- InChIKey
- VTJYRDBSJBQIPP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCCSC3=NN3(c2cc(C)nc(N)n2)
- Standard InChI
- InChI=1S/C15H17N5OS/c1-10-3-5-12(6-4-10)21-7-8-22-15-19-20(15)13-9-11(2)17-14(16)18-13/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18)
- Stored Murcko scaffold
- n1cnc(cc1)N2N=C2SCCOc3ccccc3
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.
- 24795133#40435
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.174
- 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 · 24797885