Molecule card · MolClass #24742

5596-0073

5596-0073: 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: 5596-0073Compound aggregation · compound_name
MolClass ID: 24742
InChIKey: QASQLTTYUJWQMY-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)Cc3c(O)ccc2C(=O)C(Oc1cc(C)cc(C)c1)=C(Oc23)C(F)(F)F
Standard InChI: InChI=1S/C23H24F3NO4/c1-5-27(6-2)12-17-18(28)8-7-16-19(29)21(22(23(24,25)26)31-20(16)17)30-15-10-13(3)9-14(4)11-15/h7-11,28H,5-6,12H2,1-4H3
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3ccccc13

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.

1916218#12869
1345291#17974
17506546#39402
14742470#40695
14742042#41703
17411548#41732
24792508#43684
862204#43864
7972912#44661
22416037#46808
4243313#47396
17513911#48107
22404271#48744
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.485; 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 · 5596-0073