Molecule card · MolClass #48456
24781062
24781062: 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
- 24781062Mitochondrial Fusion · compound_name
- MolClass ID
- 48456
- InChIKey
- GRRYFQBUMLUXQI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)NN2CC(=O)C(=C2(N))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C19H16N4O3S/c1-26-12-6-4-5-11(9-12)18(25)22-23-10-14(24)16(17(23)20)19-21-13-7-2-3-8-15(13)27-19/h2-9H,10,20H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CN(N[CH]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.
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.976
- 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 · 24781062