Molecule card · MolClass #18170

1426955

1426955: 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: 18170
InChIKey: BOFPTXXUIDHQEJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)c3ccc(C)cc3(OCC(=O)Nc2c(C#N)c1CCCCCc1s2)
Standard InChI: InChI=1S/C22H26N2O2S/c1-14(2)16-10-9-15(3)11-19(16)26-13-21(25)24-22-18(12-23)17-7-5-4-6-8-20(17)27-22/h9-11,14H,4-8,13H2,1-3H3,(H,24,25)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2sc3c(c2)CCCCC3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.676; 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 · 1426955