Molecule card · MolClass #17978

1935720

1935720: 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: 17978
InChIKey: XBEISTIIFNDFMA-LFYBBSHMSA-N
Canonical SMILES: Oc4ccc(cc4(C=CC2Nc3ccccc3(C(=O)N2(c1ccc(cc1)[N+](=O)[O-]))))Br
Standard InChI: InChI=1S/C22H14BrN3O4/c23-15-6-11-20(27)14(13-15)5-12-21-24-19-4-2-1-3-18(19)22(28)25(21)16-7-9-17(10-8-16)26(29)30/h1-13,27H/b12-5+
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1C=Cc3ccccc3)c4ccccc4

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.

1946438#18040
K505-0419#24855
COc1ccc(cc1)N1C(=O)c2ccccc2N=C1C=Cc1ccccc1#152504

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.708; 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 · 1935720