Molecule card · MolClass #17956

1985876

1985876: 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: 17956
InChIKey: UISZMFBOPMHKEP-UHFFFAOYSA-N
Canonical SMILES: Cc1cc2nc(nc(C)c2(cc1(C)))SCCOC(=O)CN3C(=O)c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C23H21N3O4S/c1-13-10-18-15(3)24-23(25-19(18)11-14(13)2)31-9-8-30-20(27)12-26-21(28)16-6-4-5-7-17(16)22(26)29/h4-7,10-11H,8-9,12H2,1-3H3
Stored Murcko scaffold: n1cc2ccccc2nc1SCCO[CH]Cn3cc4ccccc4c3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.865; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1985876