Molecule card · MolClass #13529

1921170

1921170: 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: 13529
InChIKey: DELOXTZBUOKDFV-UHFFFAOYSA-N
Canonical SMILES: CC1=CC=CN2CC(O)CN=C12
Standard InChI: InChI=1S/C9H12N2O/c1-7-3-2-4-11-6-8(12)5-10-9(7)11/h2-4,8,12H,5-6H2,1H3
Stored Murcko scaffold: N1=C2C=CC=CN2CCC1

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.

1922596#13649
14740459#25526

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 164.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.339; 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 · 1921170