Molecule card · MolClass #16774
3034447
3034447: 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
- 16774
- InChIKey
- LWISUZPFRYXKBI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)c3nc(SCC(=O)N2CCCCC2)sn3
- Standard InChI
- InChI=1S/C16H19N3OS2/c1-12-6-5-7-13(10-12)15-17-16(22-18-15)21-11-14(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3
- Stored Murcko scaffold
- n1sc(nc1-c2ccccc2)SC[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
- 2
- 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
- 99.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.76
- 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 · 3034447