Molecule card · MolClass #23500

ZINC25754376

ZINC25754376: 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: ZINC25754376Metabolite Likeness · compound_name
MolClass ID: 23500
InChIKey: ZZECBCFIIGUATA-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)N1CCC(CC1)NC(=O)CN4c3cccc2cccc(c23)S4(=O)(=O)
Standard InChI: InChI=1S/C21H25N3O4S/c1-14(2)21(26)23-11-9-16(10-12-23)22-19(25)13-24-17-7-3-5-15-6-4-8-18(20(15)17)29(24,27)28/h3-8,14,16H,9-13H2,1-2H3,(H,22,25)
Stored Murcko scaffold: [N]1CCC(N[CH]CN2Sc3cccc4cccc2c34)CC1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.545; 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 · ZINC25754376