Molecule card · MolClass #46176
14727470
14727470: 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
- 14727470Mitochondrial Fusion · compound_name
- MolClass ID
- 46176
- InChIKey
- HZTKLYGFXYAAIP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CC2CSCCC2(O)(c1ccccc1)
- Standard InChI
- InChI=1S/C14H21NOS/c1-15(2)10-13-11-17-9-8-14(13,16)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3
- Stored Murcko scaffold
- S1CCC(c2ccccc2)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.205
- 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 · 14727470