Molecule card · MolClass #23806
ZINC30519682
ZINC30519682: 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
- ZINC30519682Metabolite Likeness · compound_name
- MolClass ID
- 23806
- InChIKey
- DRCWJAPBJBTXCS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(c1ccccc1)c2c(nc(nc2s3)c4ccccn4)Oc5cccc(c5)c6nnco6
- Standard InChI
- InChI=1S/C26H17N5O2S/c1-16-21(17-8-3-2-4-9-17)22-25(29-23(30-26(22)34-16)20-12-5-6-13-27-20)33-19-11-7-10-18(14-19)24-31-28-15-32-24/h2-15H,1H3
- Stored Murcko scaffold
- n1nc(oc1)-c2cccc(Oc3nc(nc4scc(-c5ccccc5)c34)-c6ncccc6)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.247
- 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 · ZINC30519682