Molecule card · MolClass #14433

3187994

3187994: 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: 14433
InChIKey: WNJYOJWMRTVJMQ-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)CCOC(=O)C3=CC(CCCO)=CC(C1CC1)N(Cc2cccc(c2)OC(F)(F)F)C=C3(C(=O)OCCS(C)(=O)=O)
Standard InChI: InChI=1S/C29H36F3NO10S2/c1-44(37,38)13-11-41-27(35)24-16-20(6-4-10-34)17-26(22-8-9-22)33(19-25(24)28(36)42-12-14-45(2,39)40)18-21-5-3-7-23(15-21)43-29(30,31)32/h3,5,7,15-17,19,22,26,34H,4,6,8-14,18H2,1-2H3
Stored Murcko scaffold: C1=CC=CC(N(C=C1)Cc2ccccc2)C3CC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 679.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.273; 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 · 3187994