Molecule card · MolClass #13492

1426728

1426728: 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: 13492
InChIKey: IUEUGSIXFRWVTK-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c5[nH]c2ccccc2c5(C3Nc4ccccc4(N3))
Standard InChI: InChI=1S/C21H13N3/c1-2-8-14(9-3-1)20-19(15-10-4-5-11-16(15)22-20)21-23-17-12-6-7-13-18(17)24-21/h1-13H
Stored Murcko scaffold: N=1C(N=c2ccccc12)=C3C(=Nc4ccccc43)c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.191; 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 · 1426728