Molecule card · MolClass #8089

24140-30-5

24140-30-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: JFD 01516Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 8089
InChIKey: FKZXVOQEYXOXAD-UUKFLEPGSA-N
Canonical SMILES: CCC(C)COC(=O)C=Cc1ccc(cc1)N=Cc2ccc(cc2)OC
Standard InChI: InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+
Stored Murcko scaffold: N(=Cc1ccccc1)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.

29743-15-5#3633
NOCAS_M182#4302
26227-73-6#6483
29743-15-5#7815
26227-73-6#8470
1913210#11264
1913227#11267
1913208#11268
1913228#11270
1913209#11291
1913206#11299
1913353#11357
1913214#11360
1913147#12442
1913760#12502
1913765#12506
1914814#12628
1917288#12972
1918933#13275
1919111#13297

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 47.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.146; 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.

Ames Categorization
Dataset #6 · 24140-30-5
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 01516