Molecule card · MolClass #12565

1914221

1914221: 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: 12565
InChIKey: ZJUUTHDAOGJGDU-UHFFFAOYSA-N
Canonical SMILES: Oc4c(N=Nc1ccccc1)c(cc3cc(cc(Nc2nc(nc(n2)Cl)Cl)c34)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)
Stored Murcko scaffold: N(=Nc1ccc2cccc(Nc3ncncn3)c2c1)c4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 221.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 571.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.345; 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 · 1914221