Molecule card · MolClass #17412

1680628

1680628: 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: 17412
InChIKey: RRAZMHOPZZMNEG-UHFFFAOYSA-N
Canonical SMILES: COc3cc(C)nc(NC(=O)Nc2c(C)nc(NS(=O)(=O)c1ccc(C)cc1)s2)n3
Standard InChI: InChI=1S/C18H20N6O4S2/c1-10-5-7-13(8-6-10)30(26,27)24-18-20-12(3)15(29-18)22-17(25)23-16-19-11(2)9-14(21-16)28-4/h5-9H,1-4H3,(H,20,24)(H2,19,21,22,23,25)
Stored Murcko scaffold: n1cccnc1N[CH]Nc2sc(nc2)NSc3ccccc3

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.

COc1cc(C)nc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)n1#151344

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.311; 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 · 1680628