Molecule card · MolClass #18189

2067259

2067259: 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: 18189
InChIKey: UYNFVKHUKBRLRL-VMPITWQZSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NCc2nnc(o2)SCC=Cc3ccccc3
Standard InChI: InChI=1S/C20H19N3O3S/c1-25-17-11-9-16(10-12-17)19(24)21-14-18-22-23-20(26-18)27-13-5-8-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H,21,24)/b8-5+
Stored Murcko scaffold: n1nc(oc1SCC=Cc2ccccc2)CN[CH]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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.058; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2067259