Molecule card · MolClass #25030

8005-5186

8005-5186: 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

Imported compound names: 8005-5186Compound aggregation · compound_name
MolClass ID: 25030
InChIKey: WJFNIZNBXUMGPL-YDZHTSKRSA-N
Canonical SMILES: O=C(NN=Cc1ccc(cc1)OCc2ccc(cc2)Br)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H16BrN3O4/c22-18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-23-24-21(26)17-2-1-3-19(12-17)25(27)28/h1-13H,14H2,(H,24,26)/b23-13+
Stored Murcko scaffold: N(=Cc1ccc(OCc2ccccc2)cc1)N[CH]c3ccccc3

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.

3553084#12085
3553748#12088

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.309; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · 8005-5186