Molecule card · MolClass #18018

1741267

1741267: 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: 18018
InChIKey: YUSYZEUGWPQBCY-UHFFFAOYSA-N
Canonical SMILES: CCSC=2NC(=O)C(C#N)C1(CCN(C)CC1)C=2(C#N)
Standard InChI: InChI=1S/C14H18N4OS/c1-3-20-13-11(9-16)14(4-6-18(2)7-5-14)10(8-15)12(19)17-13/h10H,3-7H2,1-2H3,(H,17,19)
Stored Murcko scaffold: C1=CC2(C[CH]N1)CCNCC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.336; 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 · 1741267