Molecule card · MolClass #12825

1513417

1513417: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12825
InChIKey: MHWBZUDRLGMLFL-UHFFFAOYSA-N
Canonical SMILES: CCOc1c(C)cc(cc1(C))C5NCCCC5(OC(=O)C34(CC2CC(CC(C2)C3)C4))
Standard InChI: InChI=1S/C26H31NO3/c1-4-29-24-16(2)8-21(9-17(24)3)23-22(6-5-7-27-23)30-25(28)26-13-18-10-19(14-26)12-20(11-18)15-26/h5-9,18-20H,4,10-15H2,1-3H3
Stored Murcko scaffold: n1cccc(O[CH]C23CC4CC(CC(C4)C2)C3)c1-c5ccccc5

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.

1425319#12531
17403302#51156

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.798; 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 · 1513417