Molecule card · MolClass #13113

1918081

1918081: 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: 13113
InChIKey: HXAZFJZIBFWBJE-UHFFFAOYSA-N
Canonical SMILES: OC1Nc4ccccc4(NC1C3=CNC2C=CC=CC23)
Standard InChI: InChI=1S/C16H13N3O/c20-16-15(18-13-7-3-4-8-14(13)19-16)11-9-17-12-6-2-1-5-10(11)12/h1-10,12,17H,(H,19,20)
Stored Murcko scaffold: n1cc(nc2ccccc12)C3=CNC4C=CC=CC34

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.041; 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 · 1918081