Molecule card · MolClass #17600

1516811

1516811: 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: 17600
InChIKey: OQDXKSZHLOFCJZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C4NN(C3CC(=O)C2OCC3(O2))C(N4(C))=S
Standard InChI: InChI=1S/C17H19N3O5S/c1-19-15(9-4-5-12(22-2)13(6-9)23-3)18-20(17(19)26)10-7-11(21)16-24-8-14(10)25-16/h4-6,10,14,16H,7-8H2,1-3H3
Stored Murcko scaffold: N1=C(N[CH]N1C2C[CH]C3OCC2O3)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.327; 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 · 1516811