Molecule card · MolClass #13184
1918525
1918525: 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
- 13184
- InChIKey
- XYYRJNOPDNMDMF-CXUHLZMHSA-N
- Canonical SMILES
- O=C(NN=Cc1ccccc1Cl)C3CC23(CCC2)
- Standard InChI
- InChI=1S/C14H15ClN2O/c15-12-5-2-1-4-10(12)9-16-17-13(18)11-8-14(11)6-3-7-14/h1-2,4-5,9,11H,3,6-8H2,(H,17,18)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]C2CC32CCC3
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
- 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
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.735 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.312
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1918525