Molecule card · MolClass #24939
8002-6095
8002-6095: 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
- Imported compound names
- 8002-6095Compound aggregation · compound_name
- MolClass ID
- 24939
- InChIKey
- LRTZYXGHWWJXLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCCCC(=O)Nc1nccs1)Nc2nccs2
- Standard InChI
- InChI=1S/C12H14N4O2S2/c17-9(15-11-13-5-7-19-11)3-1-2-4-10(18)16-12-14-6-8-20-12/h5-8H,1-4H2,(H,13,15,17)(H,14,16,18)
- Stored Murcko scaffold
- n1ccsc1N[CH]CCCC[CH]Nc2nccs2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.138
- 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.
Compound aggregation
Dataset #16 · 8002-6095