Molecule card · MolClass #17301
1984822
1984822: 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
- 17301
- InChIKey
- DBFOQIDXYBNUJO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)n1c2ccc3C(=O)OCc3(c2)
- Standard InChI
- InChI=1S/C14H13NO2/c1-9-3-4-10(2)15(9)12-5-6-13-11(7-12)8-17-14(13)16/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- O1[CH]c2ccc(cc2C1)-n3cccc3
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.
- 24781363#28572
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.473
- 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 · 1984822