Molecule card · MolClass #15818

3028950

3028950: 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: 15818
InChIKey: XJIBGPSWCDGQEK-UHFFFAOYSA-N
Canonical SMILES: CCc3c(C)sc(NC(=O)c2noc1CCC(Cc12)C(C)(C)C)c3(C#N)
Standard InChI: InChI=1S/C20H25N3O2S/c1-6-13-11(2)26-19(15(13)10-21)22-18(24)17-14-9-12(20(3,4)5)7-8-16(14)25-23-17/h12H,6-9H2,1-5H3,(H,22,24)
Stored Murcko scaffold: n1oc2c(c1[CH]Nc3sccc3)CCCC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.222; 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 · 3028950