Molecule card · MolClass #16365

1501453

1501453: 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: 16365
InChIKey: JYKFEXIVTVYONM-UHFFFAOYSA-N
Canonical SMILES: Cc2cc1CCCNc1c(c2)CSc3nc(C)cc(C)n3
Standard InChI: InChI=1S/C17H17N3S/c1-11-7-14-5-4-6-18-16(14)15(8-11)10-21-17-19-12(2)9-13(3)20-17/h4-9H,10H2,1-3H3
Stored Murcko scaffold: n1cccnc1SCc2cccc3cccnc32

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.

24836847#39065
24836816#42500

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.197; 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 · 1501453