Molecule card · MolClass #13834

3089830

3089830: 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: 13834
InChIKey: VIOJGGPEFROBNM-DWCHZDDLSA-N
Canonical SMILES: COC6OC(CO)C(OC(=O)Nc1ccc(cc1)C(F)(F)F)C(OC(=O)Nc3ccccc3(c2ccccc2))C6(OC(=O)Nc5ccccc5(c4ccccc4))
Standard InChI: InChI=1S/C41H36F3N3O9/c1-52-37-36(56-40(51)47-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(55-39(50)46-31-18-10-8-16-29(31)25-12-4-2-5-13-25)34(33(24-48)53-37)54-38(49)45-28-22-20-27(21-23-28)41(42,43)44/h2-23,33-37,48H,24H2,1H3,(H,45,49)(H,46,50)(H,47,51)/t33-,34-,35+,36+,37+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC(O[CH]Nc3ccccc3-c4ccccc4)C2O[CH]Nc5ccccc5-c6ccccc6

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.

3089829#13847
3001022#13871

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 771.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.749; 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 · 3089830