Molecule card · MolClass #13842

3089658

3089658: 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: 13842
InChIKey: JOFNNBXDEUJLJJ-SEFGFODJSA-N
Canonical SMILES: COC6OC(CO)C(OC(=O)Nc1cccc(F)c1)C(OC(=O)Nc2ccc3OCOc3(c2))C6(OC(=O)Nc4ccc5OCOc5(c4))
Standard InChI: InChI=1S/C30H28FN3O13/c1-39-27-26(47-30(38)34-18-6-8-20-22(11-18)43-14-41-20)25(46-29(37)33-17-5-7-19-21(10-17)42-13-40-19)24(23(12-35)44-27)45-28(36)32-16-4-2-3-15(31)9-16/h2-11,23-27,35H,12-14H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t23-,24-,25+,26-,27+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC(O[CH]Nc3ccc4OCOc4c3)C2O[CH]Nc5ccc6OCOc6c5

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.

3089664#13840
3089776#13841
3001007#13843
3089770#13848
3089660#13857
3089772#13858
3089657#13862
3089769#13863
3089659#13866
3089771#13867

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 657.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.351; 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 · 3089658