Molecule card · MolClass #15763

1910025

1910025: 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: 15763
InChIKey: SMPQYPKXJCHQOR-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CSc3ncc4CSc2ccc(C)cc2c4(n3)
Standard InChI: InChI=1S/C20H18N2S2/c1-13-4-3-5-15(8-13)11-24-20-21-10-16-12-23-18-7-6-14(2)9-17(18)19(16)22-20/h3-10H,11-12H2,1-2H3
Stored Murcko scaffold: n1cc2c(nc1SCc3ccccc3)-c4ccccc4SC2

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: 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: 76.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.185; 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 · 1910025