Molecule card · MolClass #13473

1920331

1920331: 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: 13473
InChIKey: STZMEAFXWDJBIT-UKWGHVSLSA-N
Canonical SMILES: O=[N+]([O-])c4cccc(C=NNc1ncnc3c1c2CCCCc2s3)c4
Standard InChI: InChI=1S/C17H15N5O2S/c23-22(24)12-5-3-4-11(8-12)9-20-21-16-15-13-6-1-2-7-14(13)25-17(15)19-10-18-16/h3-5,8-10H,1-2,6-7H2,(H,18,19,21)/b20-9-
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.

1915427#12752
1920309#13467
1920328#13469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.647; 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 · 1920331