Molecule card · MolClass #24514
3215-0392
3215-0392: 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
- 3215-0392Compound aggregation · compound_name
- MolClass ID
- 24514
- InChIKey
- KRXPYMYTXNKEIY-MOSHPQCFSA-N
- Canonical SMILES
- O=C5C(=Cc2cn(nc2(c1ccccc1))c3ccccc3)SC(N5(C4CCS(=O)(=O)C4))=S
- Standard InChI
- InChI=1S/C23H19N3O3S3/c27-22-20(31-23(30)26(22)19-11-12-32(28,29)15-19)13-17-14-25(18-9-5-2-6-10-18)24-21(17)16-7-3-1-4-8-16/h1-10,13-14,19H,11-12,15H2/b20-13-
- Stored Murcko scaffold
- n1c(-c2ccccc2)c(C=C3S[CH]N([CH]3)C4CSCC4)cn1-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.614 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.716
- 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 · 3215-0392