Molecule card · MolClass #45992
24820066
24820066: 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
- 24820066Mitochondrial Fusion · compound_name
- MolClass ID
- 45992
- InChIKey
- CHSAIHKZSQTNMB-BQYQJAHWSA-N
- Canonical SMILES
- CN(C)C=CC(=O)c2cnc(c1ccccc1Cl)s2
- Standard InChI
- InChI=1S/C14H13ClN2OS/c1-17(2)8-7-12(18)13-9-16-14(19-13)10-5-3-4-6-11(10)15/h3-9H,1-2H3/b8-7+
- Stored Murcko scaffold
- n1ccsc1-c2ccccc2
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.
- 24817206#30023
- 24837644#42066
- 7969551#44445
- 3715833#45934
- 4248926#46169
- 24817072#48400
- SPB 03738#58215
- 28576#82869
- CC(=NNC(N)=S)c1csc(-c2ccccc2)n1#150890
- CCOC(=O)c1sc(nc1O)c1ccc(C)cc1#154957
- NC(=NO)c1csc(n1)c1ccc(F)cc1F#154959
- CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F#154965
- CCOC(=O)c1sc(nc1C(=O)OCC)c1ccccc1#155012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.785 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.821
- 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 · 24820066