Molecule card · MolClass #13215

1386759

1386759: 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: 13215
InChIKey: DFJZIWBALYOZPI-UHFFFAOYSA-N
Canonical SMILES: N=C3c1ccccc1N(Cc2ccc(c(c2)Cl)Cl)C4CCCC34
Standard InChI: InChI=1S/C19H16Cl2N2/c20-15-9-8-12(10-16(15)21)11-23-17-6-2-1-4-13(17)19(22)14-5-3-7-18(14)23/h1-2,4,6,8-10,22H,3,5,7,11H2
Stored Murcko scaffold: c1ccc(cc1)CN2c3ccccc3[CH]C4=C2CCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.586; 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 · 1386759