Structure of molecule 12508

Molecule card · MolClass #12508

1913815

1913815: 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
12508
InChIKey
TUSIZPUBFADKNO-BUVRLJJBSA-N
Canonical SMILES
Cc3cc(C)c(N=Cc1ccc(cc1)OC(=O)c2ccccc2)c(C)c3
Standard InChI
InChI=1S/C23H21NO2/c1-16-13-17(2)22(18(3)14-16)24-15-19-9-11-21(12-10-19)26-23(25)20-7-5-4-6-8-20/h4-15H,1-3H3/b24-15+
Stored Murcko scaffold
N(=Cc1ccc(O[CH]c2ccccc2)cc1)c3ccccc3

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
2
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
38.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
343.419 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.105
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 · 1913815