Molecule card · MolClass #24430
5682-0009
5682-0009: 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
- 5682-0009Compound aggregation · compound_name
- MolClass ID
- 24430
- InChIKey
- YUIBEWRQJYJCMH-QINSGFPZSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=CNCCc2ccccc2)
- Standard InChI
- InChI=1S/C17H16N2O/c20-17-15(14-8-4-5-9-16(14)19-17)12-18-11-10-13-6-2-1-3-7-13/h1-9,12,18H,10-11H2,(H,19,20)/b15-12-
- Stored Murcko scaffold
- c1ccc(cc1)CCNC=C2[CH]Nc3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.416
- 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 · 5682-0009