Structure of molecule 11311

Molecule card · MolClass #11311

3105920

3105920: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
11311
InChIKey
GYSCQDBTSDBCGY-UHFFFAOYSA-N
Canonical SMILES
NC1c3ccccc3(NC2CCCC12)
Standard InChI
InChI=1S/C12H12N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-2,4,6H,3,5,7H2,(H2,13,14)
Stored Murcko scaffold
n1c2ccccc2cc3c1CCC3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
38.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
184.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.632
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 · 3105920

  • Xenopus Actin Polymerization

    Dataset #12 · 3105598

  • Auto-fluorescence Prediction

    Dataset #13 · 3105920