Molecule card · MolClass #23764

ZINC24873155

ZINC24873155: 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: ZINC24873155Metabolite Likeness · compound_name
MolClass ID: 23764
InChIKey: AXYMPFQKKFULRZ-UHFFFAOYSA-O
Canonical SMILES: CS(=O)(=O)c1cccc(c1)S(=O)(=O)N(CC2CC2)C3CC[N+](CC3)Cc4ccccc4(OC(F)F)
Standard InChI: InChI=1S/C24H30F2N2O5S2/c1-34(29,30)21-6-4-7-22(15-21)35(31,32)28(16-18-9-10-18)20-11-13-27(14-12-20)17-19-5-2-3-8-23(19)33-24(25)26/h2-8,15,18,20,24H,9-14,16-17H2,1H3/p+1
Stored Murcko scaffold: S(c1ccccc1)N(CC2CC2)C3CC[NH+](Cc4ccccc4)CC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.945; 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 · ZINC24873155