Molecule card · MolClass #12752

1915427

1915427: 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: 12752
InChIKey: VFNUTEMVQGLDAG-ZVBGSRNCSA-N
Canonical SMILES: COc1cc(ccc1(O))C=NNc2ncnc4c2c3CCCCc3s4
Standard InChI: InChI=1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-10,23H,2-5H2,1H3,(H,19,20,22)/b21-9+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc3sc4c(c32)CCCC4

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.

1920309#13467
1920328#13469
1920331#13473

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.182; 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 · 1915427