Molecule card · MolClass #48717
4243075
4243075: 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
- 4243075Mitochondrial Fusion · compound_name
- MolClass ID
- 48717
- InChIKey
- OBUAAZXTKCSXAV-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(OC)c3(C(=O)N1CCN=C1SCc2cccnc2)
- Standard InChI
- InChI=1S/C18H19N3O3S/c1-23-14-6-3-7-15(24-2)16(14)17(22)21-10-9-20-18(21)25-12-13-5-4-8-19-11-13/h3-8,11H,9-10,12H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)CSC2=NCCN2[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.429 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 · 4243075