Molecule card · MolClass #18401

1689943

1689943: 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: 18401
InChIKey: RRMZRIRFGNXEKC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(c1nc(C)cc(n1)OC)S(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C15H17N3O5S/c1-11-9-13(22-2)17-15(16-11)18(10-14(19)23-3)24(20,21)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3
Stored Murcko scaffold: n1cccnc1NSc2ccccc2

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.

Sulfamerazine#1288
Sulfadiazine#1505
Sulfameter#1837
SULFAMETHAZINE#2326
856691#33044
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1#154544

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.107; 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 · 1689943