Molecule card · MolClass #12654

1913588

1913588: 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: 12654
InChIKey: BZHROXQBDIMTLE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C16H12N2O8/c1-25-14-4-2-10(3-5-14)15(19)9-26-16(20)11-6-12(17(21)22)8-13(7-11)18(23)24/h2-8H,9H2,1H3
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
1913562#12780
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.981; 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 · 1913588