Structure of molecule 12967

Molecule card · MolClass #12967

1914924

1914924: 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
12967
InChIKey
CVHNYARPMDTHQZ-ZROIWOOFSA-N
Canonical SMILES
COc1ccc(cc1)NC=C(c2cc(O)ccc2(O))[N+](=O)[O-]
Standard InChI
InChI=1S/C15H14N2O5/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19/h2-9,16,18-19H,1H3/b14-9-
Stored Murcko scaffold
c1ccc(cc1)C=CNc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
104.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.283 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.832
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 · 1914924