Molecule card · MolClass #37296
14729983
14729983: 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
- 14729983Mitochondrial Fusion · compound_name
- MolClass ID
- 37296
- InChIKey
- GIMRNMHYLRTZFZ-BQYQJAHWSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC=Cc2c(C#N)c(ns2)SC
- Standard InChI
- InChI=1S/C14H13N3S2/c1-10-3-5-11(6-4-10)16-8-7-13-12(9-15)14(18-2)17-19-13/h3-8,16H,1-2H3/b8-7+
- Stored Murcko scaffold
- n1sc(cc1)C=CNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 14729983