Molecule card · MolClass #23546

ZINC14102939

ZINC14102939: 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: ZINC14102939Metabolite Likeness · compound_name
MolClass ID: 23546
InChIKey: ONYJOIRAVAMQAH-UHFFFAOYSA-N
Canonical SMILES: CNc1nc(cs1)c2c(C)n(C(C)C)c(C)c2(C(=O)OC)
Standard InChI: InChI=1S/C15H21N3O2S/c1-8(2)18-9(3)12(11-7-21-15(16-5)17-11)13(10(18)4)14(19)20-6/h7-8H,1-6H3,(H,16,17)
Stored Murcko scaffold: n1cscc1-c2cc[nH]c2

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.

24825193#33489
16952541#40570
14744232#44673

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 84.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.732; 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 · ZINC14102939