Molecule card · MolClass #15347

1969770

1969770: 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: 15347
InChIKey: KSVQCPPWDMAGNO-UHFFFAOYSA-N
Canonical SMILES: CCOc4ccsc4(C(=O)NNC(=O)OCC23(OCC1OC(C)(C)OC1C3(OC(C)(C)O2)))
Standard InChI: InChI=1S/C20H28N2O9S/c1-6-25-11-7-8-32-14(11)16(23)21-22-17(24)26-10-20-15(30-19(4,5)31-20)13-12(9-27-20)28-18(2,3)29-13/h7-8,12-13,15H,6,9-10H2,1-5H3,(H,21,23)(H,22,24)
Stored Murcko scaffold: O([CH]NN[CH]c1sccc1)CC23OCOC3C4OCOC4CO2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.425; 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 · 1969770