Molecule card · MolClass #13322

1329710

1329710: 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: 13322
InChIKey: SCIHDFZWZMHZKM-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c2ccc3C(C)C(CN1CCOCC1)C(=O)Oc3(c2)
Standard InChI: InChI=1S/C19H26N2O3/c1-4-21(5-2)15-6-7-16-14(3)17(19(22)24-18(16)12-15)13-20-8-10-23-11-9-20/h6-7,12H,4-5,8-11,13H2,1-3H3
Stored Murcko scaffold: O1[CH]C(=Cc2ccccc12)CN3CCOCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.674; 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 · 1329710