Molecule card · MolClass #12788

1913584

1913584: 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: 12788
InChIKey: RQJVLWXWXREXNH-UHFFFAOYSA-N
Canonical SMILES: O=C(COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])c2ccc(cc2)Br
Standard InChI: InChI=1S/C15H9BrN2O7/c16-11-3-1-9(2-4-11)14(19)8-25-15(20)10-5-12(17(21)22)7-13(6-10)18(23)24/h1-7H,8H2
Stored Murcko scaffold: O([CH]c1ccccc1)C[CH]c2ccccc2

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.

2078480#10457
1913497#12459
1913519#12460
1913588#12654
1913562#12780
1916119#12859
22415415#34814
17516120#50336

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.145 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.025; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913584