Molecule card · MolClass #18345

1779039

1779039: 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: 18345
InChIKey: AGKJJAYMVHTDJI-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c3ccc(Oc2c1NCCCc1c(cc2Br)Br)c(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H7Br2N3O5/c16-10-7-11(17)15(14-9(10)2-1-5-18-14)25-13-4-3-8(19(21)22)6-12(13)20(23)24/h1-7H
Stored Murcko scaffold: n1cccc2cccc(Oc3ccccc3)c12

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.

17431571#35143
[O-][N+](=O)c1ccc(Oc2cccc3cccnc23)cc1#154920

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.041 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.308; 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 · 1779039