Molecule card · MolClass #23835

ZINC14955352

ZINC14955352: 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: ZINC14955352Metabolite Likeness · compound_name
MolClass ID: 23835
InChIKey: BBBYWFUMYGUGBH-AEFFLSMTSA-P
Canonical SMILES: [N+]C1CC[N+](C1)CC(NC(=O)OCc2ccccc2)C(=O)c4nc3ccccc3s4
Standard InChI: InChI=1S/C22H24N4O3S/c23-16-10-11-26(12-16)13-18(25-22(28)29-14-15-6-2-1-3-7-15)20(27)21-24-17-8-4-5-9-19(17)30-21/h1-9,16,18H,10-14,23H2,(H,25,28)/p+2/t16-,18+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]OCc3ccccc3)C[NH+]4CCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.234; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC14955352