Molecule card · MolClass #16069

3040538

3040538: 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: 16069
InChIKey: YZNFZQBGXPHDON-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)sc3C=C(C(=O)NCCc1ccccc1)SCc23
Standard InChI: InChI=1S/C18H19NOS2/c1-12-13(2)22-16-10-17(21-11-15(12)16)18(20)19-9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,19,20)
Stored Murcko scaffold: s1ccc2c1C=C(SC2)[CH]NCCc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.871; 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 · 3040538