Molecule card · MolClass #24778
8012-3431
8012-3431: 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
- 8012-3431Compound aggregation · compound_name
- MolClass ID
- 24778
- InChIKey
- VSSWJOLGYALLDK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCOc1ccccc1)c3cccc2ccccc23
- Standard InChI
- InChI=1S/C19H17NO2/c21-19(20-13-14-22-16-9-2-1-3-10-16)18-12-6-8-15-7-4-5-11-17(15)18/h1-12H,13-14H2,(H,20,21)
- Stored Murcko scaffold
- O(c1ccccc1)CCN[CH]c2cccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.42
- 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 · 8012-3431