Molecule card · MolClass #17901
1566936
1566936: 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
- 17901
- InChIKey
- YAEFGOUYMNZEED-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1=C(O)C(=O)c2ccccc2(C1(=O)))c3cccs3
- Standard InChI
- InChI=1S/C16H10O4S/c17-12(13-6-3-7-21-13)8-11-14(18)9-4-1-2-5-10(9)15(19)16(11)20/h1-7,20H,8H2
- Stored Murcko scaffold
- s1cccc1[CH]Cc2ccc3ccccc3c2
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
- 4
- 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
- 99.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.535
- 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 · 1566936