Structure of molecule 11295

Molecule card · MolClass #11295

1913289

1913289: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
11295
InChIKey
RMCGJWDIUQUKMS-JJIBRWJFSA-N
Canonical SMILES
CC(C)c1ccc(cc1)C(C)=NNC(=O)COc2ccc3ccccc3(c2)
Standard InChI
InChI=1S/C23H24N2O2/c1-16(2)18-8-10-19(11-9-18)17(3)24-25-23(26)15-27-22-13-12-20-6-4-5-7-21(20)14-22/h4-14,16H,15H2,1-3H3,(H,25,26)/b24-17+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]COc2ccc3ccccc3c2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
50.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.235
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.

  • Chembank Cell Cycle Inhibitor Screen

    Dataset #10 · 1913289

  • Xenopus Actin Polymerization

    Dataset #12 · 1913289