Molecule card · MolClass #45214
865473
865473: 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
- 865473Mitochondrial Fusion · compound_name
- MolClass ID
- 45214
- InChIKey
- YKHYIUKAEVWOSY-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1ncnn1C(c2cccs2)C=3C(=O)NCc4ccccc4
- Standard InChI
- InChI=1S/C18H17N5OS/c1-12-15(17(24)19-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)23-18(22-12)20-11-21-23/h2-9,11,16H,10H2,1H3,(H,19,24)(H,20,21,22)
- Stored Murcko scaffold
- n1cnn2c1NC=C([CH]NCc3ccccc3)C2c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.739
- 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 · 865473