Molecule card · MolClass #48331
24825853
24825853: 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
- 24825853Mitochondrial Fusion · compound_name
- MolClass ID
- 48331
- InChIKey
- GGTDEVOEZCGTRZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CC(=O)C(=C2(N))c3nc(cs3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H16FN3O2S/c1-26-15-8-6-14(7-9-15)24-10-17(25)18(19(24)22)20-23-16(11-27-20)12-2-4-13(21)5-3-12/h2-9,11H,10,22H2,1H3
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C3=CN(c4ccccc4)C[CH]3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.978
- 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 · 24825853