Molecule card · MolClass #17060

1979743

1979743: 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: 17060
InChIKey: HPTDRJQCKAKEQS-UHFFFAOYSA-N
Canonical SMILES: CCCCSC=1NC(C)=C(C(C)=O)C(C=1(C#N))c2c(C)ccs2
Standard InChI: InChI=1S/C18H22N2OS2/c1-5-6-8-23-18-14(10-19)16(17-11(2)7-9-22-17)15(13(4)21)12(3)20-18/h7,9,16,20H,5-6,8H2,1-4H3
Stored Murcko scaffold: s1cccc1C2C=CNC=C2

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.

856656#31250
14734864#42663

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.986; 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 · 1979743