Structure of molecule 24753

Molecule card · MolClass #24753

6392-0798

6392-0798: 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
6392-0798Compound aggregation · compound_name
MolClass ID
24753
InChIKey
SELAKSWEDYCCMD-RCCKNPSSSA-N
Canonical SMILES
Cc1cccc(c1)OC=3N=C4C(C)=CC=CN4(C(=O)C=3(C=C(C#N)S(=O)(=O)c2ccccc2))
Standard InChI
InChI=1S/C25H19N3O4S/c1-17-8-6-10-19(14-17)32-24-22(25(29)28-13-7-9-18(2)23(28)27-24)15-21(16-26)33(30,31)20-11-4-3-5-12-20/h3-15H,1-2H3/b21-15+
Stored Murcko scaffold
N=1C(Oc2ccccc2)=C(C=CSc3ccccc3)[CH]N4C=CC=CC14

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
108.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.009
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 · 6392-0798