Molecule card · MolClass #17524

1953855

1953855: 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: 17524
InChIKey: YYVWEPVHQRLOHK-VCHYOVAHSA-N
Canonical SMILES: Cc3c(C)c(C)c(CSc2nnc(C(C#N)=Cc1cccs1)n2(C))c(C)c3(C)
Standard InChI: InChI=1S/C22H24N4S2/c1-13-14(2)16(4)20(17(5)15(13)3)12-28-22-25-24-21(26(22)6)18(11-23)10-19-8-7-9-27-19/h7-10H,12H2,1-6H3/b18-10+
Stored Murcko scaffold: n1nc(C=Cc2sccc2)[nH]c1SCc3ccccc3

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: 108.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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 · 1953855