Molecule card · MolClass #17924
1934040
1934040: 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
- 17924
- InChIKey
- FIBNQYGUXASJRJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)CC(O)NC1SCC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C15H14N2O3S/c1-2-8-17-14(20)9-13(19)16-15(17)21-10-12(18)11-6-4-3-5-7-11/h2-7,9,19H,1,8,10H2
- Stored Murcko scaffold
- N=1C=C[CH]NC1SC[CH]c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.75
- 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 · 1934040