Molecule card · MolClass #13531

1921185

1921185: 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: 13531
InChIKey: DVDICNBMWDPCBS-UHFFFAOYSA-N
Canonical SMILES: COc4nc(Nc3ccc(C#Cc1ccc(cc1S(=O)(=O)O)Nc2nc(nc(n2)OC)OC)c(c3)S(=O)(=O)O)nc(n4)OC
Standard InChI: InChI=1S/C24H22N8O10S2/c1-39-21-27-19(28-22(31-21)40-2)25-15-9-7-13(17(11-15)43(33,34)35)5-6-14-8-10-16(12-18(14)44(36,37)38)26-20-29-23(41-3)32-24(30-20)42-4/h7-12H,1-4H3,(H,33,34,35)(H,36,37,38)(H,25,27,28,31)(H,26,29,30,32)
Stored Murcko scaffold: C(#Cc1ccc(cc1)Nc2ncncn2)c3ccc(cc3)Nc4ncncn4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 263.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 646.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.016; 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 · 1921185