Molecule card · MolClass #17635
2067130
2067130: 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
- Imported compound names
- C319-0057Compound aggregation · compound_name
- MolClass ID
- 17635
- InChIKey
- UONSXMIOEBKYGZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(NC(=O)c1ccccc1)NC3c4ccccc4(OC(=O)C23)
- Standard InChI
- InChI=1S/C20H14N2O3/c1-12-11-16(22-19(23)13-7-3-2-4-8-13)21-18-14-9-5-6-10-15(14)25-20(24)17(12)18/h2-11H,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1c(ccc2[CH]Oc3ccccc3-c12)N[CH]c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.148
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2067130
Compound aggregation
Dataset #16 · C319-0057