Molecule card · MolClass #23485

ZINC12363527

ZINC12363527: 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: ZINC12363527Metabolite Likeness · compound_name
MolClass ID: 23485
InChIKey: QELURTLOGMHNAX-UHFFFAOYSA-N
Canonical SMILES: C=CCN1CNC(N(C1)c2ccc(cc2)Cl)=S
Standard InChI: InChI=1S/C12H14ClN3S/c1-2-7-15-8-14-12(17)16(9-15)11-5-3-10(13)4-6-11/h2-6H,1,7-9H2,(H,14,17)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]NCNC2

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.

3025419#15293
17506009#27398
17505932#29469
14740775#37970
14740774#38276
17505952#38338
17505923#40165
17505926#41386

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.779 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.528; 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 · ZINC12363527