Molecule card · MolClass #13289

1062288

1062288: 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: 13289
InChIKey: MMMWXCLCXPKPSW-UHFFFAOYSA-N
Canonical SMILES: Oc1cccc2CCC(Nc12)N3CCCCC3
Standard InChI: InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2
Stored Murcko scaffold: n1c2ccccc2ccc1N3CCCCC3

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.

651283#11034
651141#11037
649193#11066
14738690#32288

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.558; 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 · 1062288