Molecule card · MolClass #17990
1610822
1610822: 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
- 17990
- InChIKey
- VMPFZXGAPMSZOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(OC(O1)c2cccs2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C15H15NO3S/c1-11-10-16(14(17)12-6-3-2-4-7-12)19-15(18-11)13-8-5-9-20-13/h2-9,11,15H,10H2,1H3
- Stored Murcko scaffold
- O1N([CH]c2ccccc2)CCOC1c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.544
- 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 · 1610822