Molecule card · MolClass #12780

1913562

1913562: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12780
InChIKey: MRFDSMBPMSNISE-UHFFFAOYSA-N
Canonical SMILES: O=C(COC(=O)c1ccccc1[N+](=O)[O-])c2ccc(cc2)Br
Standard InChI: InChI=1S/C15H10BrNO5/c16-11-7-5-10(6-8-11)14(18)9-22-15(19)12-3-1-2-4-13(12)17(20)21/h1-8H,9H2
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
1913584#12788
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.148 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.133; 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 · 1913562