Molecule card · MolClass #51482
14740896
14740896: 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
- 14740896Mitochondrial Fusion · compound_name
- MolClass ID
- 51482
- InChIKey
- CMRSDHKZYDKAIV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N2CCN(CC2)c5ncnc3c5(c(cs3)c4cccs4)
- Standard InChI
- InChI=1S/C21H20N4S2/c1-15-5-2-3-6-17(15)24-8-10-25(11-9-24)20-19-16(18-7-4-12-26-18)13-27-21(19)23-14-22-20/h2-7,12-14H,8-11H2,1H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3sccc3)N4CCN(c5ccccc5)CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.727
- 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 · 14740896