Structure of molecule 14438

Molecule card · MolClass #14438

3188122

3188122: 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
14438
InChIKey
GOTPTXBQTUHGAC-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)CCOC(=O)C3=CC(=CC(c1cccs1)N(Cc2cccc(c2)OC(F)(F)F)C=C3(C(=O)OCCS(C)(=O)=O))c4ccc(CO)cc4
Standard InChI
InChI=1S/C34H34F3NO10S3/c1-50(42,43)15-12-46-32(40)28-18-26(25-10-8-23(22-39)9-11-25)19-30(31-7-4-14-49-31)38(21-29(28)33(41)47-13-16-51(2,44)45)20-24-5-3-6-27(17-24)48-34(35,36)37/h3-11,14,17-19,21,30,39H,12-13,15-16,20,22H2,1-2H3
Stored Murcko scaffold
s1cccc1C2C=C(C=CC=CN2Cc3ccccc3)c4ccccc4

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.

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
17
CDK 2.12 · 2026-08-19
Topological polar surface area
198.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
769.829 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.456
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 · 3188122