Molecule card · MolClass #48137
24809222
24809222: 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
- 24809222Mitochondrial Fusion · compound_name
- MolClass ID
- 48137
- InChIKey
- SPJGJBQHXBUXPC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2cc(C)c3nnc(n3(c2(cc1(OC))))SCC(=O)Nc4cc(C)on4
- Standard InChI
- InChI=1S/C19H19N5O4S/c1-10-5-12-7-14(26-3)15(27-4)8-13(12)24-18(10)21-22-19(24)29-9-17(25)20-16-6-11(2)28-23-16/h5-8H,9H2,1-4H3,(H,20,23,25)
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]Nc4nocc4
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.
- 851615#42974
- 844185#45034
- Cc1onc(NC(=O)CSc2nnc3C=C(C)c4ccccc4n23)c1#151369
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.426
- 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 · 24809222