Molecule card · MolClass #13857

3089660

3089660: 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: 13857
InChIKey: IWHVXQJLTDYNOG-RIAYOEEMSA-N
Canonical SMILES: COc6cccc(C)c6(NC(=O)OC5C(CO)OC(OC)C(OC(=O)Nc1ccc2OCOc2(c1))C5(OC(=O)Nc3ccc4OCOc4(c3)))
Standard InChI: InChI=1S/C32H33N3O14/c1-16-5-4-6-21(40-2)25(16)35-32(39)47-26-24(13-36)46-29(41-3)28(49-31(38)34-18-8-10-20-23(12-18)45-15-43-20)27(26)48-30(37)33-17-7-9-19-22(11-17)44-14-42-19/h4-12,24,26-29,36H,13-15H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t24-,26-,27+,28-,29+/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
3089658#13842
3001007#13843
3089770#13848
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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 683.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.331; 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 · 3089660