Molecule card · MolClass #13147

1918375

1918375: 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: 13147
InChIKey: HOCASTTYVPLLEC-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)Nc2ccc3CCc1ccccc1N(C(=O)CNCCO)c3(c2)
Standard InChI: InChI=1S/C22H27N3O4/c1-15(2)29-22(28)24-18-10-9-17-8-7-16-5-3-4-6-19(16)25(20(17)13-18)21(27)14-23-11-12-26/h3-6,9-10,13,15,23,26H,7-8,11-12,14H2,1-2H3,(H,24,28)
Stored Murcko scaffold: [N]1c2ccccc2CCc3ccccc13

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.

1917481#13013
14730974#42581

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.417; 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 · 1918375