Molecule card · MolClass #16354

1616262

1616262: 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: 16354
InChIKey: YODMQTDWTUOUDK-UHFFFAOYSA-N
Canonical SMILES: C=CCc3ccccc3(OCc2nnc(NC(=O)Nc1ccccc1)s2)
Standard InChI: InChI=1S/C19H18N4O2S/c1-2-8-14-9-6-7-12-16(14)25-13-17-22-23-19(26-17)21-18(24)20-15-10-4-3-5-11-15/h2-7,9-12H,1,8,13H2,(H2,20,21,23,24)
Stored Murcko scaffold: n1nc(sc1N[CH]Nc2ccccc2)COc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.282; 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 · 1616262