Molecule card · MolClass #17364

1919441

1919441: 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: 17364
InChIKey: BBRZPDWAKAUGDM-NMWGTECJSA-N
Canonical SMILES: O=C4C(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c2cc(ccc2N4(CN3CCCCC3))Br
Standard InChI: InChI=1S/C20H19BrN6O5/c21-13-4-7-17-15(10-13)19(20(28)25(17)12-24-8-2-1-3-9-24)23-22-16-6-5-14(26(29)30)11-18(16)27(31)32/h4-7,10-11,22H,1-3,8-9,12H2/b23-19-
Stored Murcko scaffold: N(Nc1ccccc1)=C2[CH]N(c3ccccc23)CN4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.805; 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.

Auto-fluorescence Prediction
Dataset #13 · 1919441