Molecule card · MolClass #12457

1913480

1913480: 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: 12457
InChIKey: OFYBUNRNPXLEFK-UHFFFAOYSA-N
Canonical SMILES: OCCN3C(=O)c1cccc2c1c(ccc2Br)C3(=O)
Standard InChI: InChI=1S/C14H10BrNO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19/h1-5,17H,6-7H2
Stored Murcko scaffold: n1cc2cccc3cccc(c1)c23

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.

ALRESTATIN#2341
3271-05-4#7749
1913231#11504
535#11858
536#11860
1913598#12472
1011368#12474
1913604#12475
1914895#12652
1915160#12678
1915275#12725
1915302#12733
1915358#12743
1916316#12875
1917580#13034
1917753#13070
1918917#13269
49665230#34400
47194273#34490
ON1C(=O)c2cccc3c(Br)ccc(C1=O)c32#152334

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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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.65; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913480