Structure of molecule 13267

Molecule card · MolClass #13267

1918914

1918914: 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
13267
InChIKey
KYPPPNJVSYMDJB-GXDHUFHOSA-N
Canonical SMILES
OC(=O)CCN3C(=O)C(=Cc1ccc(o1)c2ccccc2)SC3=S
Standard InChI
InChI=1S/C17H13NO4S2/c19-15(20)8-9-18-16(21)14(24-17(18)23)10-12-6-7-13(22-12)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)/b14-10+
Stored Murcko scaffold
[N]1[CH]SC([CH]1)=Cc2oc(cc2)-c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
128.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.422 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.649
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 · 1918914