Molecule card · MolClass #17445

1986413

1986413: 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: 17445
InChIKey: FRSYRPOKEOWHHY-UHFFFAOYSA-N
Canonical SMILES: CCOc2ccc(CCNC(=O)CSC1NC(C)C(C(C)C1(C#N))Cl)cc2(OCC)
Standard InChI: InChI=1S/C22H26ClN3O3S/c1-5-28-18-8-7-16(11-19(18)29-6-2)9-10-25-20(27)13-30-22-17(12-24)14(3)21(23)15(4)26-22/h7-8,11H,5-6,9-10,13H2,1-4H3,(H,25,27)
Stored Murcko scaffold: n1ccccc1SC[CH]NCCc2ccccc2

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.98 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.227; 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 · 1986413