Molecule card · MolClass #15251

1426799

1426799: 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: 15251
InChIKey: SZYMQLIJVMZZDY-UHFFFAOYSA-N
Canonical SMILES: CC(=C)CSc5nnc4N(Cc1ccccc1)C(=O)c3c2CCCc2sc3n45
Standard InChI: InChI=1S/C21H20N4OS2/c1-13(2)12-27-21-23-22-20-24(11-14-7-4-3-5-8-14)18(26)17-15-9-6-10-16(15)28-19(17)25(20)21/h3-5,7-8H,1,6,9-12H2,2H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2Cc5ccccc5)CCC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.613; 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 · 1426799