Molecule card · MolClass #15807

3122463

3122463: 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: 15807
InChIKey: SAWRTKYJIGPXGD-UHFFFAOYSA-N
Canonical SMILES: Cc1nc2c4ccccc4(nc(n2(n1))SCc3cccc(c3)C(F)(F)F)
Standard InChI: InChI=1S/C18H13F3N4S/c1-11-22-16-14-7-2-3-8-15(14)23-17(25(16)24-11)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3
Stored Murcko scaffold: n1cnn2c(nc3ccccc3c12)SCc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.769; 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 · 3122463