Molecule card · MolClass #17472

3120791

3120791: 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: 17472
InChIKey: QYNDIOFBUPIZNW-UHFFFAOYSA-N
Canonical SMILES: CCOc3ccc(CCNC(=O)c1c(C)c(C)sc1n2cccc2)cc3(OCC)
Standard InChI: InChI=1S/C23H28N2O3S/c1-5-27-19-10-9-18(15-20(19)28-6-2)11-12-24-22(26)21-16(3)17(4)29-23(21)25-13-7-8-14-25/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,26)
Stored Murcko scaffold: s1ccc([CH]NCCc2ccccc2)c1-n3cccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.998; 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 · 3120791