Molecule card · MolClass #17290

1314835

1314835: 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: 17290
InChIKey: NMJHZHKTSMHXJI-UHFFFAOYSA-N
Canonical SMILES: CCc5nnc(NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c2ccc4c(c2)C(=O)c3ccccc34)s5
Standard InChI: InChI=1S/C23H18N4O5S3/c1-2-21-24-25-23(33-21)27-34(29,30)15-9-7-14(8-10-15)26-35(31,32)16-11-12-18-17-5-3-4-6-19(17)22(28)20(18)13-16/h3-13,26H,2H2,1H3,(H,25,27)
Stored Murcko scaffold: n1nc(sc1)NSc2ccc(cc2)NSc3ccc-4c(c3)[CH]c5ccccc54

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.602; 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 · 1314835