Molecule card · MolClass #23717

ZINC14031963

ZINC14031963: 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: ZINC14031963Metabolite Likeness · compound_name
MolClass ID: 23717
InChIKey: MQYWVFSQRIFOOM-VIFPVBQESA-N
Canonical SMILES: C=CCNC(=O)CC1CSC2=NC=C(C)C(=O)N12
Standard InChI: InChI=1S/C12H15N3O2S/c1-3-4-13-10(16)5-9-7-18-12-14-6-8(2)11(17)15(9)12/h3,6,9H,1,4-5,7H2,2H3,(H,13,16)/t9-/m0/s1
Stored Murcko scaffold: N=1C=C[CH]N2C1SCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.188; 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 · ZINC14031963