Molecule card · MolClass #24860

K783-3251

K783-3251: 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: K783-3251Compound aggregation · compound_name
MolClass ID: 24860
InChIKey: WAFUUYPGNRMLAM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCN(Cc1ccc(F)cc1)S(=O)(=O)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C18H19ClFNO4S/c1-2-25-18(22)11-12-21(13-14-3-7-16(20)8-4-14)26(23,24)17-9-5-15(19)6-10-17/h3-10H,2,11-13H2,1H3
Stored Murcko scaffold: S(NCc1ccccc1)c2ccccc2

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.

5771843#10107
5771860#10136
5771861#10158
5771852#10164
1507428#13065
17388553#51258
CD 10742#80400
CD 10788#80401
CD 10792#80914
CD 10814#80915
SEW 05722#81346
CC(C)N(Cc1ccc(cc1)N(C)C)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl#154168
COc1ccc(OC)c(c1)S(=O)(=O)NCc1c(F)cccc1Cl#154396
Fc1ccc(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1#154425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 72.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.887; 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.

Compound aggregation
Dataset #16 · K783-3251