Molecule card · MolClass #13366

1024363

1024363: 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: 13366
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)c3nc2ccccc2s3
Standard InChI: InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
Stored Murcko scaffold: n1c(sc2ccccc12)-c3ccccc3

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.

130-17-6#2781
92-36-4#6778
1919692#13360
1023614#13594
17509013#50573
4254756#52130

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.214; 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 · 1024363