Molecule card · MolClass #13848

3089770

3089770: 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: 13848
InChIKey: HNXLFYJSWMJDNW-PNHLWVRCSA-N
Canonical SMILES: CCc1cccc(c1)NC(=O)OC6C(CO)OC(OC)C(OC(=O)Nc2ccc3OCOc3(c2))C6(OC(=O)Nc4ccc5OCOc5(c4))
Standard InChI: InChI=1S/C32H33N3O13/c1-3-17-5-4-6-18(11-17)33-30(37)46-26-25(14-36)45-29(40-2)28(48-32(39)35-20-8-10-22-24(13-20)44-16-42-22)27(26)47-31(38)34-19-7-9-21-23(12-19)43-15-41-21/h4-13,25-29,36H,3,14-16H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)/t25-,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
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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 667.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.091; 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 · 3089770