Molecule card · MolClass #45198
845257
845257: 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
- 845257Mitochondrial Fusion · compound_name
- MolClass ID
- 45198
- InChIKey
- DZQARRMUCUCLEH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)C(c1ccncc1)N(C2CC2)C(=O)c3csnn3
- Standard InChI
- InChI=1S/C17H21N5O2S/c1-17(2,3)19-15(23)14(11-6-8-18-9-7-11)22(12-4-5-12)16(24)13-10-25-21-20-13/h6-10,12,14H,4-5H2,1-3H3,(H,19,23)
- Stored Murcko scaffold
- n1nc(cs1)[CH]N(Cc2ccncc2)C3CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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 · 845257