Structure of molecule 12937

Molecule card · MolClass #12937

1916914

1916914: 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
12937
InChIKey
ZQQLBODDVHAYQP-UHFFFAOYSA-N
Canonical SMILES
CC2CCCN(CC(=O)c1ccc(c(c1)Cl)Cl)C2(=N)
Standard InChI
InChI=1S/C14H12Cl2N2O/c1-9-3-2-6-18(14(9)17)8-13(19)10-4-5-11(15)12(16)7-10/h2-7,17H,8H2,1H3
Stored Murcko scaffold
c1ccc(cc1)[CH]CN2[CH]C=CC=C2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
40.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.164 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.706
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 · 1916914