Molecule card · MolClass #14329

3068945

3068945: 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: 14329
InChIKey: TVWONBBEJYIINN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=CC(CCCO)=CC(c1cccs1)N(Cc2cccc(c2)OC(F)(F)F)C=C3(C(=O)OC)
Standard InChI: InChI=1S/C26H26F3NO6S/c1-34-24(32)20-13-17(7-4-10-31)14-22(23-9-5-11-37-23)30(16-21(20)25(33)35-2)15-18-6-3-8-19(12-18)36-26(27,28)29/h3,5-6,8-9,11-14,16,22,31H,4,7,10,15H2,1-2H3
Stored Murcko scaffold: s1cccc1C2C=CC=CC=CN2Cc3ccccc3

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.

3188120#14437

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.439; 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 · 3068945