Molecule card · MolClass #3246
119584-53-1
119584-53-1: 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
- MolClass ID
- 3246
- InChIKey
- XXQSRUYGHFZBEY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2c1ccccc1SC2(=O))OCc3ccccc3
- Standard InChI
- InChI=1S/C16H13NO3S/c18-15(20-11-12-6-2-1-3-7-12)10-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2
- Stored Murcko scaffold
- O([CH]CN1[CH]Sc2ccccc21)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.778
- 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.
Toxicity Benchmark
Dataset #5 · 119584-53-1
Ames Categorization
Dataset #6 · 119584-53-1