Molecule card · MolClass #7124

112022-08-9

112022-08-9: 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

MolClass ID: 7124
InChIKey: KWGUFXPJIMNUFB-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3(Oc12)
Standard InChI: InChI=1S/C18H18N2O3/c1-20(2)11-10-19-18(22)14-8-5-7-13-16(21)12-6-3-4-9-15(12)23-17(13)14/h3-9H,10-11H2,1-2H3,(H,19,22)
Stored Murcko scaffold: O1c2ccccc2[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.

2-METHOXYXANTHONE#2068
2-HYDROXYXANTHONE#2118
21811-73-4#2501
3722-54-1#2858
491-64-5#2873
2798-25-6#3042
5557-27-7#3319
13379-35-6#4182
437-50-3#4186
529-49-7#6732
2980-32-7#7117
5381614#9884
1915319#12739
49826105#27634
26657876#30337
17504672#36818
24792189#46136
Oc1ccc2Oc3ccc(O)cc3C(=O)c2c1#152735
CCOC(=O)c1ccc2Oc3ccc(O)cc3C(=O)c2c1#154325
O=C1c2ccccc2Oc2ccccc12#155583

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.293; 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.

Toxicity Benchmark
Dataset #5 · 112022-08-9
Ames Categorization
Dataset #6 · 112022-08-9