Molecule card · MolClass #13683

1922940

1922940: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13683
InChIKey: AZSUBMZRCDHZOD-NKFKGCMQSA-N
Canonical SMILES: Cc1cccc(c1)NN=C2C(C)=NN(C2(=O))c3nc(cs3)c4ccccc4
Standard InChI: InChI=1S/C20H17N5OS/c1-13-7-6-10-16(11-13)22-23-18-14(2)24-25(19(18)26)20-21-17(12-27-20)15-8-4-3-5-9-15/h3-12,22H,1-2H3/b23-18-
Stored Murcko scaffold: N1=CC(=NNc2ccccc2)[CH]N1c3nc(cs3)-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.

1922941#13684
1951322#17885
1652-1211#24339
1951-2583#24360
1951-2578#24381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 98.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.576; 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 · 1922940