Structure of molecule 13629

Molecule card · MolClass #13629

1479025

1479025: 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
13629
InChIKey
RDEVIOIJOIUWIF-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(=O)NC(C(=O)O)C34(CC2CC(CC(C2)C3)C4)
Standard InChI
InChI=1S/C20H25NO3/c1-12-2-4-16(5-3-12)18(22)21-17(19(23)24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,17H,6-11H2,1H3,(H,21,22)(H,23,24)
Stored Murcko scaffold
c1ccc(cc1)[CH]NCC23CC4CC(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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
66.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.6
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1479025