Molecule card · MolClass #48132
14744383
14744383: 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
- 14744383Mitochondrial Fusion · compound_name
- MolClass ID
- 48132
- InChIKey
- GGIHBWIFOBNXSB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CCn3c(C)cc(C(=O)CSc2nc(N)cc(O)n2)c3(C)
- Standard InChI
- InChI=1S/C21H24N4O3S/c1-13-10-17(18(26)12-29-21-23-19(22)11-20(27)24-21)14(2)25(13)9-8-15-4-6-16(28-3)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3,(H3,22,23,24,27)
- Stored Murcko scaffold
- n1cccnc1SC[CH]c2ccn(c2)CCc3ccccc3
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.
- 17385991#46673
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.163
- 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 · 14744383