Molecule card · MolClass #37556
17505951
17505951: 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
- 17505951Mitochondrial Fusion · compound_name
- MolClass ID
- 37556
- InChIKey
- OTCIMHQAJPECAO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN1CN(CNC1=S)Cc2ccccc2
- Standard InChI
- InChI=1S/C14H21N3S/c1-12(2)8-17-11-16(10-15-14(17)18)9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)
- Stored Murcko scaffold
- [N]1[CH]NCN(C1)Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 17505951