Molecule card · MolClass #16340
1624361
1624361: 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
- 16340
- InChIKey
- YHYDMJJKEPQMTC-UHFFFAOYSA-N
- Canonical SMILES
- CCC1Oc4cc(O)ccc4(C(=O)C1c3nc2ccccc2n3(C))
- Standard InChI
- InChI=1S/C19H16N2O3/c1-3-15-17(18(23)12-9-8-11(22)10-16(12)24-15)19-20-13-6-4-5-7-14(13)21(19)2/h4-10,22H,3H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=COc4ccccc4[CH]3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 1624361