Molecule card · MolClass #16209

2068181

2068181: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16209
InChIKey: PAIAHKFIVISLAR-UHFFFAOYSA-N
Canonical SMILES: Cn3c(COc2cccc1CCCNc12)nnc3SCC(=O)c4ccccc4
Standard InChI: InChI=1S/C21H18N4O2S/c1-25-19(13-27-18-11-5-9-16-10-6-12-22-20(16)18)23-24-21(25)28-14-17(26)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3
Stored Murcko scaffold: n1nc([nH]c1SC[CH]c2ccccc2)COc3cccc4cccnc34

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: 1; 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: 95.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.318; 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 · 2068181