Molecule card · MolClass #7368
148317-76-4
148317-76-4: 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
- 7368
- InChIKey
- LRHPCRBOMKRVOA-UHFFFAOYSA-N
- Canonical SMILES
- OCCNCCN4C(=O)c1ccccc1C=3C(=O)c2ccccc2C=34
- Standard InChI
- InChI=1S/C20H18N2O3/c23-12-10-21-9-11-22-18-14-6-2-3-7-15(14)19(24)17(18)13-5-1-4-8-16(13)20(22)25/h1-8,21,23H,9-12H2
- Stored Murcko scaffold
- n1cc2ccccc2c3[CH]c4ccccc4-c13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.005
- 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.
Toxicity Benchmark
Dataset #5 · 148317-76-4