Molecule card · MolClass #16827

3029068

3029068: 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: 16827
InChIKey: SGYBSBHOJPKVGG-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccccc1)c3nc4c(nnn4(c2ccccc23))S(=O)(=O)c5ccccc5
Standard InChI: InChI=1S/C23H19N5O2S/c1-27(16-17-10-4-2-5-11-17)21-19-14-8-9-15-20(19)28-22(24-21)23(25-26-28)31(29,30)18-12-6-3-7-13-18/h2-15H,16H2,1H3
Stored Murcko scaffold: n1nn2c(nc(NCc3ccccc3)c4ccccc42)c1Sc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.738; 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 · 3029068