Molecule card · MolClass #16543

1965656

1965656: 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: 16543
InChIKey: ZHNHTGPJFTZAAL-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)c3onc(C)c3(COC(=O)NNC(=O)c2ccc(C)s2)
Standard InChI: InChI=1S/C16H16N4O5S/c1-8-6-12(20-24-8)14-11(10(3)19-25-14)7-23-16(22)18-17-15(21)13-5-4-9(2)26-13/h4-6H,7H2,1-3H3,(H,17,21)(H,18,22)
Stored Murcko scaffold: n1oc(-c2nocc2)c(c1)CO[CH]NN[CH]c3sccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.855; 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 · 1965656