Molecule card · MolClass #24512
2812-0067
2812-0067: 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
- 2812-0067Compound aggregation · compound_name
- MolClass ID
- 24512
- InChIKey
- OTRLJARGNSCXJJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCS(=O)(=O)N=C1NCN(C)CN1
- Standard InChI
- InChI=1S/C8H18N4O2S/c1-3-4-5-15(13,14)11-8-9-6-12(2)7-10-8/h3-7H2,1-2H3,(H2,9,10,11)
- Stored Murcko scaffold
- [CH]1NCNCN1
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.
- 26660481#26339
- CCCCCCCCCCCCN1CNC(=S)NC1#154457
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.76
- 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.
Compound aggregation
Dataset #16 · 2812-0067