Molecule card · MolClass #16191

1910367

1910367: 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: 16191
InChIKey: OLGCZCAQTPBRIY-WSDLNYQXSA-N
Canonical SMILES: Cc2cccn3c(C=NOC(=O)c1cccs1)c(nc23)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C20H14ClN3O2S/c1-13-4-2-10-24-16(12-22-26-20(25)17-5-3-11-27-17)18(23-19(13)24)14-6-8-15(21)9-7-14/h2-12H,1H3/b22-12+
Stored Murcko scaffold: N(O[CH]c1sccc1)=Cc2c(nc3ccccn32)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.864 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.381; 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.

Auto-fluorescence Prediction
Dataset #13 · 1910367