Molecule card · MolClass #23557
ZINC24047306
ZINC24047306: 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
- ZINC24047306Metabolite Likeness · compound_name
- MolClass ID
- 23557
- InChIKey
- RXGDCNVJDKLCJC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c1C(=O)N(C=Nc1sc3(c2ccccc2))Cc4nc(no4)C(C)(C)C
- Standard InChI
- InChI=1S/C20H20N4O2S/c1-12-15-17(27-16(12)13-8-6-5-7-9-13)21-11-24(18(15)25)10-14-22-19(23-26-14)20(2,3)4/h5-9,11H,10H2,1-4H3
- Stored Murcko scaffold
- n1oc(nc1)CN2C=Nc3sc(cc3[CH]2)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.127
- 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 · ZINC24047306