Structure of molecule 12958

Molecule card · MolClass #12958

1917104

1917104: 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
12958
InChIKey
VEAJNZDYGLNDGD-FYJGNVAPSA-N
Canonical SMILES
CC(Oc2cccc1ccccc12)C(=O)NN=Cc3cccc(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C20H17N3O4/c1-14(27-19-11-5-8-16-7-2-3-10-18(16)19)20(24)22-21-13-15-6-4-9-17(12-15)23(25)26/h2-14H,1H3,(H,22,24)/b21-13+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]COc2cccc3ccccc23

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
93.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.224
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 · 1917104