Molecule card · MolClass #17906
3034218
3034218: 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
- 17906
- InChIKey
- IJGVRYAVHJMIJG-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c3ccsc3(cc2(C(=O)N1CCCC(C1)C(=O)O))
- Standard InChI
- InChI=1S/C15H18N2O3S/c1-2-17-11-5-7-21-13(11)8-12(17)14(18)16-6-3-4-10(9-16)15(19)20/h5,7-8,10H,2-4,6,9H2,1H3,(H,19,20)
- Stored Murcko scaffold
- s1ccc2[nH]c(cc12)[CH]N3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.448
- 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 · 3034218