Molecule card · MolClass #4828
129-09-9
129-09-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4828
- InChIKey
- GFFQNEGBFFGLQG-UHFFFAOYSA-N
- Canonical SMILES
- O=C5c7ccc2nc(c1ccccc1)sc2c7(C(=O)c6ccc4nc(c3ccccc3)sc4c56)
- Standard InChI
- InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H
- Stored Murcko scaffold
- n1c(sc2c1ccc3cc4c(ccc5nc(sc54)-c6ccccc6)cc32)-c7ccccc7
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.072
- 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.
Toxicity Benchmark
Dataset #5 · 129-09-9
Ames Categorization
Dataset #6 · 129-09-9