Molecule card · MolClass #13863

3089769

3089769: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13863
InChIKey: OSGBZOXARHSIQI-VKINHPFQSA-N
Canonical SMILES: COC6OC(CO)C(OC(=O)Nc1ccccc1)C(OC(=O)Nc2ccc3OCOc3(c2))C6(OC(=O)Nc4ccc5OCOc5(c4))
Standard InChI: InChI=1S/C30H29N3O13/c1-38-27-26(46-30(37)33-18-8-10-20-22(12-18)42-15-40-20)25(45-29(36)32-17-7-9-19-21(11-17)41-14-39-19)24(23(13-34)43-27)44-28(35)31-16-5-3-2-4-6-16/h2-12,23-27,34H,13-15H2,1H3,(H,31,35)(H,32,36)(H,33,37)/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
3089658#13842
3001007#13843
3089770#13848
3089660#13857
3089772#13858
3089657#13862
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: 639.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.19; 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 · 3089769