Molecule card · MolClass #11763

3214934

3214934: 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: 11763
InChIKey: VQKUZCWZLKYQJU-FRKPEAEDSA-N
Canonical SMILES: ONC(=O)CCCCC(=O)NN=Cc1cc2OCOc2(cc1Br)
Standard InChI: InChI=1S/C14H16BrN3O5/c15-10-6-12-11(22-8-23-12)5-9(10)7-16-17-13(19)3-1-2-4-14(20)18-21/h5-7,21H,1-4,8H2,(H,17,19)(H,18,20)/b16-7+
Stored Murcko scaffold: O1c2ccccc2OC1

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.

SAFROLE#2338
30418-53-2#2954
3160-37-0#3444
5208-87-7#4958
120-62-7#5432
326-61-4#5554
73077-95-9#5748
607-91-0#5792
120-58-1#5865
94-58-6#6404
533-31-3#6992
34627-78-6#7087
120-57-0#7331
51-03-6#7409
3160-37-0#8483
1952204#11514
3214324#11738
HMDB02333#24064
16953594#29414
17387622#30554

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.198 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.295; 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.

BetaCell Transdifferentiation
Dataset #11 · 3214934