Molecule card · MolClass #13119

1918130

1918130: 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: 13119
InChIKey: QBSRNYKKMOOMMH-RQZCQDPDSA-N
Canonical SMILES: CC(=NNC(=O)c2c(c1ccccc1s2)Cl)c3ccco3
Standard InChI: InChI=1S/C15H11ClN2O2S/c1-9(11-6-4-8-20-11)17-18-15(19)14-13(16)10-5-2-3-7-12(10)21-14/h2-8H,1H3,(H,18,19)/b17-9+
Stored Murcko scaffold: N(=Cc1occc1)N[CH]c2sc3ccccc3c2

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: 3; 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: 82.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.468; 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 · 1918130