Molecule card · MolClass #23663
ZINC10074401
ZINC10074401: 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
- ZINC10074401Metabolite Likeness · compound_name
- MolClass ID
- 23663
- InChIKey
- BJIFPKXDBXBBQN-UHFFFAOYSA-N
- Canonical SMILES
- CCn4c(CSc1nc2ncccn2(n1))nc3cc(ccc34)S(=O)(=O)N5CCOCC5
- Standard InChI
- InChI=1S/C19H21N7O3S2/c1-2-25-16-5-4-14(31(27,28)24-8-10-29-11-9-24)12-15(16)21-17(25)13-30-19-22-18-20-6-3-7-26(18)23-19/h3-7,12H,2,8-11,13H2,1H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)SCc3nc4cc(SN5CCOCC5)ccc4[nH]3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.913
- 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.
Metabolite Likeness
Dataset #15 · ZINC10074401