Molecule card · MolClass #11738

3214324

3214324: 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: 11738
InChIKey: DJQSNKHQDKDUDE-CAOOACKPSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1cc2OCOc2(cc1Br)
Standard InChI: InChI=1S/C15H18BrN3O5/c16-11-7-13-12(23-9-24-13)6-10(11)8-17-18-14(20)4-2-1-3-5-15(21)19-22/h6-8,22H,1-5,9H2,(H,18,20)(H,19,21)/b17-8+
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
3214934#11763
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.225 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.864; 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 · 3214324