Molecule card · MolClass #24770
8007-0609
8007-0609: 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
- 8007-0609Compound aggregation · compound_name
- MolClass ID
- 24770
- InChIKey
- YLANXYMYXXCRNM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OC(=O)C(=Cc2(c1))c5csc(Nc4cccc3ccccc34)n5
- Standard InChI
- InChI=1S/C23H16N2O3S/c1-27-16-9-10-21-15(11-16)12-18(22(26)28-21)20-13-29-23(25-20)24-19-8-4-6-14-5-2-3-7-17(14)19/h2-13H,1H3,(H,24,25)
- Stored Murcko scaffold
- n1c(scc1C=2[CH]Oc3ccccc3C2)Nc4cccc5ccccc54
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.921
- 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 · 8007-0609