Molecule card · MolClass #12434

1912721

1912721: 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: 12434
InChIKey: SRAFAIRPBDOINU-UHFFFAOYSA-N
Canonical SMILES: NC(=O)c2ccc(C#Cc1ccccc1)o2
Standard InChI: InChI=1S/C13H9NO2/c14-13(15)12-9-8-11(16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H2,14,15)
Stored Murcko scaffold: C(#Cc1ccccc1)c2occc2

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.

COC(=O)c1oc(cc1)C#Cc1ccccc1#154619

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 211.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.95; 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 · 1912721