Molecule card · MolClass #17503

1788844

1788844: 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: 17503
InChIKey: SNDXICWGNMGUDP-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCCC2)c3nc4ncccn4(n3)
Standard InChI: InChI=1S/C18H20N6O3S/c25-17(16-21-18-19-10-5-13-24(18)22-16)20-14-6-8-15(9-7-14)28(26,27)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,20,25)
Stored Murcko scaffold: n1cccn2nc(nc12)[CH]Nc3ccc(SN4CCCCCC4)cc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.459; 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 · 1788844