Molecule card · MolClass #24533

4602-0016

4602-0016: 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

Imported compound names: 4602-0016Compound aggregation · compound_name
MolClass ID: 24533
InChIKey: QBKNZJCSBINFFI-SMGHJGIKSA-N
Canonical SMILES: CC2(C)(OC3OC(C(=O)NCCC(=O)Nc1nccs1)C4OC(C)(C)OC4(C3(O2)))
Standard InChI: InChI=1S/C18H25N3O7S/c1-17(2)25-10-11(26-17)13-15(28-18(3,4)27-13)24-12(10)14(23)19-6-5-9(22)21-16-20-7-8-29-16/h7-8,10-13,15H,5-6H2,1-4H3,(H,19,23)(H,20,21,22)/t10-,11+,12?,13-,15-/m1/s1
Stored Murcko scaffold: n1ccsc1N[CH]CCN[CH]C2OC3OCOC3C4OCOC24

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.314; 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.

Compound aggregation
Dataset #16 · 4602-0016