Molecule card · MolClass #7715
78865-83-5
78865-83-5: 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
- MolClass ID
- 7715
- InChIKey
- YGXNXKUYVYCQNV-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCCCSCn1cc[n+](C)c1
- Standard InChI
- InChI=1S/C15H29N2S/c1-3-4-5-6-7-8-9-10-13-18-15-17-12-11-16(2)14-17/h11-12,14H,3-10,13,15H2,1-2H3/q+1
- Stored Murcko scaffold
- c1c[nH+]c[nH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.767
- 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.
Ames Categorization
Dataset #6 · 78865-83-5