Molecule card · MolClass #47009
24782829
24782829: 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
- 24782829Mitochondrial Fusion · compound_name
- MolClass ID
- 47009
- InChIKey
- SZMFDYQMVVPBDW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1ccc(cc1)OCCn2c3ncnc(N)c3(nc2S)
- Standard InChI
- InChI=1S/C16H19N5O2S/c1-10(2)23-12-5-3-11(4-6-12)22-8-7-21-15-13(20-16(21)24)14(17)18-9-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,20,24)(H2,17,18,19)
- Stored Murcko scaffold
- n1cnc2c(ncn2CCOc3ccccc3)c1
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.
- 14723834#41087
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.88
- 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 · 24782829