Molecule card · MolClass #48400
24817072
24817072: 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
- 24817072Mitochondrial Fusion · compound_name
- MolClass ID
- 48400
- InChIKey
- DCELCFQVBBHIMU-CMDGGOBGSA-N
- Canonical SMILES
- CN(C)C=CC(=O)c2cnc(c1ccccc1)s2
- Standard InChI
- InChI=1S/C14H14N2OS/c1-16(2)9-8-12(17)13-10-15-14(18-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
- 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
- 24820066#45992
- 4248926#46169
- 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
- 258.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.199
- 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 · 24817072