Molecule card · MolClass #12493

1912775

1912775: 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: 12493
InChIKey: SBNNDXKQXGKDGE-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C=2CC(C=C(Cl)Cl)N(N=2)c3ccccc3
Standard InChI: InChI=1S/C17H14Cl2N2O/c18-17(19)11-14-10-16(12-6-8-15(22)9-7-12)20-21(14)13-4-2-1-3-5-13/h1-9,11,14,22H,10H2
Stored Murcko scaffold: N1=C(c2ccccc2)CCN1c3ccccc3

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.

1912899#12429
1917520#13020
1917614#13038
1917721#13068
1917754#13071
1917853#13084
1917927#13094
22410167#49976

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: 35.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.212 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.062; 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 · 1912775