Molecule card · MolClass #12433

1913037

1913037: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12433
InChIKey: INTRUHSFMDOBJY-UHFFFAOYSA-N
Canonical SMILES: N=C2CCCCN2(CC(=O)c1ccc(c(c1)Cl)Cl)
Standard InChI: InChI=1S/C13H10Cl2N2O/c14-10-5-4-9(7-11(10)15)12(18)8-17-6-2-1-3-13(17)16/h1-7,16H,8H2
Stored Murcko scaffold: c1ccc(cc1)[CH]CN2C=CC=C[CH]2

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.

1913099#15107
22412104#33579
24804895#38354
24781738#42874

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.693; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913037