Molecule card · MolClass #11605
1036434
1036434: 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
- 11605
- InChIKey
- MOWWNCUQNURBRK-UHFFFAOYSA-N
- Canonical SMILES
- C1C[N+]2(CC[N+]1(CCCl)C2)(CCCl)
- Standard InChI
- InChI=1S/C9H18Cl2N2/c10-1-3-12-5-7-13(9-12,4-2-11)8-6-12/h1-9H2/q+2
- Stored Murcko scaffold
- C1C[NH+]2CC[NH+]1C2
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.159 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.781
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1036434