Molecule card · MolClass #23782

ZINC03770022

ZINC03770022: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC03770022Metabolite Likeness · compound_name
MolClass ID: 23782
InChIKey: QPPFUPGVVSZLAT-OCCSQVGLSA-N
Canonical SMILES: CNC(=O)C=1C(C(C#N)=C(N)N2C(=O)C(CC(=O)OC)SC=12)c3ccccc3Cl
Standard InChI: InChI=1S/C19H17ClN4O4S/c1-23-17(26)15-14(9-5-3-4-6-11(9)20)10(8-21)16(22)24-18(27)12(29-19(15)24)7-13(25)28-2/h3-6,12,14H,7,22H2,1-2H3,(H,23,26)/t12-,14+/m1/s1
Stored Murcko scaffold: S1C2=CC(C=CN2[CH]C1)c3ccccc3

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.

14729010#38561
4256082#39032

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.882 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.687; 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 · ZINC03770022