Molecule card · MolClass #13871

3001022

3001022: 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: 13871
InChIKey: VUXFVZALNZLVRV-DSVGPAFQSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)OC6C(CO)OC(OC)C(OC(=O)Nc3ccccc3(c2ccccc2))C6(OC(=O)Nc5ccccc5(c4ccccc4))
Standard InChI: InChI=1S/C41H39N3O10/c1-49-29-23-21-28(22-24-29)42-39(46)52-35-34(25-45)51-38(50-2)37(54-41(48)44-33-20-12-10-18-31(33)27-15-7-4-8-16-27)36(35)53-40(47)43-32-19-11-9-17-30(32)26-13-5-3-6-14-26/h3-24,34-38,45H,25H2,1-2H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35-,36+,37+,38+/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.

3089830#13834
3089829#13847

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: 162.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 733.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.739; 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 · 3001022