Structure of molecule 13282

Molecule card · MolClass #13282

1913137

1913137: 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
13282
InChIKey
QYYBACCETRXSEX-HWKANZROSA-N
Canonical SMILES
CC2CC(O)C(C(=O)C=Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O2
Standard InChI
InChI=1S/C15H11NO7/c1-8-6-13(19)14(15(20)23-8)12(18)5-3-9-2-4-11(17)10(7-9)16(21)22/h2-7,17,19H,1H3/b5-3+
Stored Murcko scaffold
O1C=CC=C([CH]1)[CH]C=Cc2ccccc2

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
5
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
117.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.251 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.103
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 · 1913137