Molecule card · MolClass #12769

1915589

1915589: 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: 12769
InChIKey: DQGSSSLXBXDNFM-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(N=C(N)N=C(N)N3(c2ccc(Oc1ccc(cc1)Cl)c(c2)Cl))
Standard InChI: InChI=1S/C17H17Cl2N5O/c1-17(2)23-15(20)22-16(21)24(17)11-5-8-14(13(19)9-11)25-12-6-3-10(18)4-7-12/h3-9H,1-2H3,(H4,20,21,22,23)
Stored Murcko scaffold: N=1C=NCN(C1)c2ccc(Oc3ccccc3)cc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.237; 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 · 1915589