Molecule card · MolClass #24894
1988-1209
1988-1209: 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
- 1988-1209Compound aggregation · compound_name
- MolClass ID
- 24894
- InChIKey
- SRIRPBJEIRWEKI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)C2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C15H13NO3/c17-15(16-11-6-2-1-3-7-11)14-10-18-12-8-4-5-9-13(12)19-14/h1-9,14H,10H2,(H,16,17)
- Stored Murcko scaffold
- O1c2ccccc2OC([CH]Nc3ccccc3)C1
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.215
- 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 · 1988-1209