Molecule card · MolClass #17355

1933088

1933088: 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

MolClass ID: 17355
InChIKey: FUUCTFSVJSWKLR-LUAWRHEFSA-N
Canonical SMILES: CN(C)C=C1C=C(OC1(=O))c2ccccc2
Standard InChI: InChI=1S/C13H13NO2/c1-14(2)9-11-8-12(16-13(11)15)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-9-
Stored Murcko scaffold: o1cccc1-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.

3214774#11745
3215384#11782
1913204#12454
1914727#12659
1921412#13555
1950869#17282
17508811#31640
22402328#34921
24792362#42310
4257541#45833
14739543#51535
RJC 00994#59604
JFD 02882#65729
5238286#70516
SEW 04774#81345
SP 00110#81361
COC(=O)C=C1OC(c2ccc(OC)cc2)=CC1=O#150849
COC(=O)C=C1OC(c2ccc(Cl)cc2)=CC1=O#151834
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C=CN(C)C#151892
CC(=O)c1oc(cc1)c1ccc(Cl)c(Cl)c1#154432

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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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.81; 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.

Auto-fluorescence Prediction
Dataset #13 · 1933088