Molecule card · MolClass #23605

ZINC30377249

ZINC30377249: 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: ZINC30377249Metabolite Likeness · compound_name
MolClass ID: 23605
InChIKey: LPPWDDLVUABKRI-CMPLNLGQSA-N
Canonical SMILES: CC1CCCCC1N(C)C(=O)CC2=CSC(N2)=NS(C)(=O)=O
Standard InChI: InChI=1S/C14H23N3O3S2/c1-10-6-4-5-7-12(10)17(2)13(18)8-11-9-21-14(15-11)16-22(3,19)20/h9-10,12H,4-8H2,1-3H3,(H,15,16)/t10-,12+/m0/s1
Stored Murcko scaffold: [N]([CH]CC1=CS[CH]N1)C2CCCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 112.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.587; 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 · ZINC30377249