Molecule card · MolClass #23745

ZINC16949112

ZINC16949112: 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: ZINC16949112Metabolite Likeness · compound_name
MolClass ID: 23745
InChIKey: SVHRODNXJMOHJT-VDAHYXPESA-N
Canonical SMILES: CCOC(=O)C(C(C)=O)C1CC(C)NC(N1)=S
Standard InChI: InChI=1S/C11H18N2O3S/c1-4-16-10(15)9(7(3)14)8-5-6(2)12-11(17)13-8/h6,8-9H,4-5H2,1-3H3,(H2,12,13,17)/t6-,8-,9+/m1/s1
Stored Murcko scaffold: [CH]1NCCCN1

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.

26658853#25847
22412457#26941
24811066#32494

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.919; 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 · ZINC16949112