Molecule card · MolClass #13294
1919102
1919102: 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
- 13294
- InChIKey
- ARBSVGCLCXSAOB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCOCC1)N3c4ccccc4(C=Cc2ccccc23)
- Standard InChI
- InChI=1S/C20H20N2O2/c23-20(15-21-11-13-24-14-12-21)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22/h1-10H,11-15H2
- Stored Murcko scaffold
- O1CCN(C[CH]N2c3ccccc3C=Cc4ccccc42)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.027
- 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 · 1919102