Molecule card · MolClass #13874

1952947

1952947: 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: 13874
InChIKey: AJQZENGBEOYBGE-YNFITTNISA-N
Canonical SMILES: COC4OC(CO)C(OC(=O)Nc1ccc2OCOc2(c1))C5OC(=O)C(CC=CCC(Cc3ccccc3)C(=O)OC45)Cc6ccccc6
Standard InChI: InChI=1S/C37H39NO11/c1-43-36-33-32(31(30(21-39)46-36)49-37(42)38-27-16-17-28-29(20-27)45-22-44-28)47-34(40)25(18-23-10-4-2-5-11-23)14-8-9-15-26(35(41)48-33)19-24-12-6-3-7-13-24/h2-13,16-17,20,25-26,30-33,36,39H,14-15,18-19,21-22H2,1H3,(H,38,42)/b9-8+/t25-,26-,30-,31-,32+,33-,36+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccc2OCOc2c1)C3COCC4O[CH]C(CC=CCC([CH]OC34)Cc5ccccc5)Cc6ccccc6

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.

3636053#12219
1952969#13875

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 673.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.285; 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 · 1952947