Molecule card · MolClass #23444

ZINC03505944

ZINC03505944: 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: ZINC03505944Metabolite Likeness · compound_name
MolClass ID: 23444
InChIKey: ZMWNRWAOOYISSN-UHFFFAOYSA-N
Canonical SMILES: CCC(CC)NC(=O)c1ccc(c(c1)S(=O)(=O)N3CCc2ccccc23)Cl
Standard InChI: InChI=1S/C20H23ClN2O3S/c1-3-16(4-2)22-20(24)15-9-10-17(21)19(13-15)27(25,26)23-12-11-14-7-5-6-8-18(14)23/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,22,24)
Stored Murcko scaffold: S(c1ccccc1)N2c3ccccc3CC2

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.

49642135#34434
47194079#34491

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.928 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.87; 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 · ZINC03505944