Molecule card · MolClass #3913
15444-20-9
15444-20-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3913
- InChIKey
- DPBMWJXWUINLQT-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3ccnc4C(=O)c1ccccc1c(c2(OC))c34
- Standard InChI
- InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3
- Stored Murcko scaffold
- n1ccc2cccc3c4ccccc4cc1c23
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.
- 15562-42-2#4226
- 70403-81-5#5973
- 97662#11198
- 22405470#40134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.159
- 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 · 15444-20-9
Ames Categorization
Dataset #6 · 15444-20-9