Molecule card · MolClass #46208
24825911
24825911: 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
- 24825911Mitochondrial Fusion · compound_name
- MolClass ID
- 46208
- InChIKey
- BYDDDLOHMINCJR-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(C)cc2(NC1=NC(C)(C)CS1)
- Standard InChI
- InChI=1S/C13H18N2OS/c1-9-5-6-11(16-4)10(7-9)14-12-15-13(2,3)8-17-12/h5-7H,8H2,1-4H3,(H,14,15)
- Stored Murcko scaffold
- N1=C(SCC1)Nc2ccccc2
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.
- Clc1cccc(NC2SCCN=2)c1Cl#154820
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.975
- 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 · 24825911