Molecule card · MolClass #23450
ZINC12834067
ZINC12834067: 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
- ZINC12834067Metabolite Likeness · compound_name
- MolClass ID
- 23450
- InChIKey
- UDZKPBXFZLXWOG-CYBMUJFWSA-N
- Canonical SMILES
- Cc3nn(C)c4nc(cc(C(=O)OC(C)C=1NC(=O)c2ccccc2(N=1))c34)c5cccs5
- Standard InChI
- InChI=1S/C23H19N5O3S/c1-12-19-15(11-17(18-9-6-10-32-18)25-21(19)28(3)27-12)23(30)31-13(2)20-24-16-8-5-4-7-14(16)22(29)26-20/h4-11,13H,1-3H3,(H,24,26,29)/t13-/m1/s1
- Stored Murcko scaffold
- n1cc2c(nc(cc2[CH]OCC3=Nc4ccccc4[CH]N3)-c5sccc5)[nH]1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.558
- 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 · ZINC12834067