Structure of molecule 13631

Molecule card · MolClass #13631

1922496

1922496: 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
13631
InChIKey
NPHKQWBQYOBTKH-UHFFFAOYSA-N
Canonical SMILES
COc1cc(ccc1(O))C=C2C(=O)c3ccccc3(C2(=O))
Standard InChI
InChI=1S/C17H12O4/c1-21-15-9-10(6-7-14(15)18)8-13-16(19)11-4-2-3-5-12(11)17(13)20/h2-9,18H,1H3
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]c3ccccc3[CH]2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
63.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.275 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.589
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 · 1922496