Molecule card · MolClass #17260

1985938

1985938: 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: 17260
InChIKey: OYVOSMIYRIFHGB-UHFFFAOYSA-N
Canonical SMILES: Nc1c2cc(ccc2(oc1(C(=O)CCC(=O)O)))Br
Standard InChI: InChI=1S/C12H10BrNO4/c13-6-1-3-9-7(5-6)11(14)12(18-9)8(15)2-4-10(16)17/h1,3,5H,2,4,14H2,(H,16,17)
Stored Murcko scaffold: o1ccc2ccccc12

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.

271-89-6#3944
NOCAS_M385#6775
109143-19-3#8143
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
109143-20-6#9073
1583840#10497
2891597#10509
1952270#11540
1918649#13224
1437437#13234
1952382#17354
2070280#17597
K786-0015#24997
7975647#29865
24795319#30540
14746248#32308
853015#33125
4258118#33592

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.116 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.084; 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 · 1985938