Molecule card · MolClass #12982

1917327

1917327: 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: 12982
InChIKey: GJQPIFPGEKKVTM-ZVHZXABRSA-N
Canonical SMILES: O=[N+]([O-])c5ccc(c4ccc(C=NNc1nc(nc(n1)N2CCOCC2)N3CCOCC3)o4)c(c5)Cl
Standard InChI: InChI=1S/C22H23ClN8O5/c23-18-13-15(31(32)33)1-3-17(18)19-4-2-16(36-19)14-24-28-20-25-21(29-5-9-34-10-6-29)27-22(26-20)30-7-11-35-12-8-30/h1-4,13-14H,5-12H2,(H,25,26,27,28)/b24-14+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)Nc3nc(nc(n3)N4CCOCC4)N5CCOCC5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.922 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.019; 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 · 1917327