Molecule card · MolClass #17593
1988936
1988936: 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
- 17593
- InChIKey
- LXAPDHDINQNNOU-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)C(=O)c1ccc(c(c1)NC3=NC2CS(=O)(=O)CC2S3)Cl
- Standard InChI
- InChI=1S/C17H22ClN3O3S2/c1-3-4-7-21(2)16(22)11-5-6-12(18)13(8-11)19-17-20-14-9-26(23,24)10-15(14)25-17/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- N1=C(SC2CSCC12)Nc3ccccc3
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.
- 3121449#18423
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.961 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.023
- 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 · 1988936