Molecule card · MolClass #48996
17402606
17402606: 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
- 17402606Mitochondrial Fusion · compound_name
- MolClass ID
- 48996
- InChIKey
- ZIKJYYQTRBATKZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nnc(cc2Cl)Sc3ccc(cc3)Br
- Standard InChI
- InChI=1S/C16H10BrClN2S/c17-12-6-8-13(9-7-12)21-15-10-14(18)16(20-19-15)11-4-2-1-3-5-11/h1-10H
- Stored Murcko scaffold
- n1nc(ccc1Sc2ccccc2)-c3ccccc3
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
- 2
- 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
- 51.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.687 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.673
- 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 · 17402606