Molecule card · MolClass #56113

RJC 03469

RJC 03469: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: RJC 03469Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 56113
InChIKey: LOZKEOXUVYADAV-ZCXUNETKSA-N
Canonical SMILES: CC(C)COc1ccc(cc1)C(=NO)c2ccccc2
Standard InChI: InChI=1S/C17H19NO2/c1-13(2)12-20-16-10-8-15(9-11-16)17(18-19)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3/b18-17-
Stored Murcko scaffold: c1ccc(cc1)[CH]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.

LOPAC 00410#434
LOPAC 00995#622
LOPAC 00631#965
Dioxybenzone#1960
Oxybenzone#2002
2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
111753-73-2#2764
119-61-9#4713
42017-89-0#5220
72-55-9#5296
90-94-8#5715
2465-27-2#6268
NOCAS_M512#7294
134308-13-7#8588
22071-15-4#8687
1952164#11554
3634810#12207
3635011#12208

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 269.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.812; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 03469