Molecule card · MolClass #16171

1919223

1919223: 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: 16171
InChIKey: JOFLZCKBVNDOMI-XLNRJJMWSA-N
Canonical SMILES: NC(NN=C(CC(C(=O)O)C2=CNC1C=CC=CC12)c3ccccc3)=S
Standard InChI: InChI=1S/C19H20N4O2S/c20-19(26)23-22-17(12-6-2-1-3-7-12)10-14(18(24)25)15-11-21-16-9-5-4-8-13(15)16/h1-9,11,13-14,16,21H,10H2,(H,24,25)(H3,20,23,26)/b22-17-
Stored Murcko scaffold: c1ccc(cc1)[CH]CCC2=CNC3C=CC=CC23

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.186; 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 · 1919223