Molecule card · MolClass #23859

ZINC00539219

ZINC00539219: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: ZINC00539219Metabolite Likeness · compound_name
MolClass ID: 23859
InChIKey: AHWZLFREAAYEGJ-UHFFFAOYSA-N
Canonical SMILES: CC=2C=CC3=NC(N(C(=O)c1ccco1)N3(C=2))=S
Standard InChI: InChI=1S/C12H9N3O2S/c1-8-4-5-10-13-12(18)15(14(10)7-8)11(16)9-3-2-6-17-9/h2-7H,1H3
Stored Murcko scaffold: N=1[CH]N([CH]c2occc2)N3C=CC=CC13

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.

862647#26888
14729710#35814
863537#36032

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.048; 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 · ZINC00539219