Molecule card · MolClass #24693
3993-2905
3993-2905: 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
- 3993-2905Compound aggregation · compound_name
- MolClass ID
- 24693
- InChIKey
- SYCFRTAPABSTRG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c3c1CCCc1sc3(n2))SCC(=O)Nc4c(C)cccc4(C)
- Standard InChI
- InChI=1S/C20H21N3OS2/c1-11-6-4-7-12(2)18(11)23-16(24)10-25-19-17-14-8-5-9-15(14)26-20(17)22-13(3)21-19/h4,6-7H,5,8-10H2,1-3H3,(H,23,24)
- Stored Murcko scaffold
- n1cnc(SC[CH]Nc2ccccc2)c3c1sc4c3CCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.504
- 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 · 3993-2905