Molecule card · MolClass #18457
1940014
1940014: 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
- 18457
- InChIKey
- PYSAEHDDYHTQTC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C(=O)Nc2nc(cs2)c4cccc3ccccc34
- Standard InChI
- InChI=1S/C19H14N2O2S/c1-12-9-10-17(23-12)18(22)21-19-20-16(11-24-19)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,20,21,22)
- Stored Murcko scaffold
- n1c(scc1-c2cccc3ccccc32)N[CH]c4occc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.155
- 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 · 1940014