Molecule card · MolClass #16172

1966221

1966221: 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: 16172
InChIKey: KPXUULBSMCASPJ-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1ccsc1)NNC(=O)OCCSCc2ccc3nonc3(c2)
Standard InChI: InChI=1S/C16H16N4O4S2/c21-15(8-12-3-5-25-10-12)17-18-16(22)23-4-6-26-9-11-1-2-13-14(7-11)20-24-19-13/h1-3,5,7,10H,4,6,8-9H2,(H,17,21)(H,18,22)
Stored Murcko scaffold: n1onc2cc(ccc12)CSCCO[CH]NN[CH]Cc3cscc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.36; 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 · 1966221