Structure of molecule 13682

Molecule card · MolClass #13682

1922938

1922938: 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
13682
InChIKey
RWHIYSSPLLJQRF-CXUHLZMHSA-N
Canonical SMILES
Oc3ccccc3(C=NNC(=O)C2C1CCCCC12)
Standard InChI
InChI=1S/C15H18N2O2/c18-13-8-4-1-5-10(13)9-16-17-15(19)14-11-6-2-3-7-12(11)14/h1,4-5,8-9,11-12,14,18H,2-3,6-7H2,(H,17,19)/b16-9+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]C2C3CCCCC23

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
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.316 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.673
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1922938