Molecule card · MolClass #23862

ZINC24352601

ZINC24352601: 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: ZINC24352601Metabolite Likeness · compound_name
MolClass ID: 23862
InChIKey: BYCYHIRISYDQGR-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1ccc(cc1)CN(C)C(=O)c2csc(n2)c3ccc(cc3)OC
Standard InChI: InChI=1S/C22H22N2O3S/c1-4-13-27-19-9-5-16(6-10-19)14-24(2)22(25)20-15-28-21(23-20)17-7-11-18(26-3)12-8-17/h4-12,15H,1,13-14H2,2-3H3
Stored Murcko scaffold: [N]([CH]c1nc(sc1)-c2ccccc2)Cc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.193; 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 · ZINC24352601