Molecule card · MolClass #13615

1922423

1922423: 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: 13615
InChIKey: JAXTYPSLKSGZAY-UDWIEESQSA-N
Canonical SMILES: CC(N=Cc1ccc(O)cc1)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C19H25NO/c1-13(20-12-14-2-4-18(21)5-3-14)19-9-15-6-16(10-19)8-17(7-15)11-19/h2-5,12-13,15-17,21H,6-11H2,1H3/b20-12+
Stored Murcko scaffold: N(=Cc1ccccc1)CC23CC4CC(CC(C4)C2)C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.512; 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 · 1922423