Molecule card · MolClass #13083
1776695
1776695: 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
- 13083
- InChIKey
- RENWKKKXUKFSRO-UHFFFAOYSA-N
- Canonical SMILES
- CC3OC(Nc2cccc1ccccc12)C(O)C(O)C3(O)
- Standard InChI
- InChI=1S/C16H19NO4/c1-9-13(18)14(19)15(20)16(21-9)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,13-20H,1H3
- Stored Murcko scaffold
- O1CCCCC1Nc2cccc3ccccc32
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.
- 1775453#13172
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.439
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1776695
Auto-fluorescence Prediction
Dataset #13 · 1776695