Molecule card · MolClass #16403

1380752

1380752: 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: 16403
InChIKey: VZLADPMJVNCXQS-UHFFFAOYSA-N
Canonical SMILES: Nc4nc(CSc3nnc(c1cccc(F)c1)n3(c2ccccc2))nc(n4)N5CCOCC5
Standard InChI: InChI=1S/C22H21FN8OS/c23-16-6-4-5-15(13-16)19-28-29-22(31(19)17-7-2-1-3-8-17)33-14-18-25-20(24)27-21(26-18)30-9-11-32-12-10-30/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1SCc3ncnc(n3)N4CCOCC4)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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 · 1380752