Molecule card · MolClass #38687
17386705
17386705: 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
- 17386705Mitochondrial Fusion · compound_name
- MolClass ID
- 38687
- InChIKey
- REIIYLGPUUTJHP-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(=NNc1ccc2ncsc2(c1))C(=O)C3)
- Standard InChI
- InChI=1S/C15H15N3O2S/c1-15(2)6-11(19)14(12(20)7-15)18-17-9-3-4-10-13(5-9)21-8-16-10/h3-5,8,17H,6-7H2,1-2H3
- Stored Murcko scaffold
- n1csc2cc(ccc12)NN=C3[CH]CCC[CH]3
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.
- 22408325#28486
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.912
- 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 · 17386705