Structure of molecule 12685

Molecule card · MolClass #12685

1914617

1914617: 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
12685
InChIKey
JMIGCNLIHAMFLS-UHFFFAOYSA-N
Canonical SMILES
OC(=O)c3ccccc3(NC1c2ccccc2(OC(=O)C1[N+](=O)[O-]))
Standard InChI
InChI=1S/C16H10N2O6/c19-15(20)9-5-1-3-7-11(9)17-13-10-6-2-4-8-12(10)24-16(21)14(13)18(22)23/h1-8,17H,(H,19,20)
Stored Murcko scaffold
O1[CH]C=C(Nc2ccccc2)c3ccccc13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
109.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
326.261 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.43
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 · 1914617