Molecule card · MolClass #4713

119-61-9

119-61-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4713
InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccccc1)c2ccccc2
Standard InChI: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
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
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
1917063#12955

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 182.218 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.576; 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.

Toxicity Benchmark
Dataset #5 · 119-61-9
Ames Categorization
Dataset #6 · 119-61-9