Molecule card · MolClass #13869

3089775

3089775: 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: 13869
InChIKey: HILYTOYOPOUXAW-ZPZOKNLESA-N
Canonical SMILES: COC7OC(CO)C(OC(=O)Nc1ccc(cc1)Oc2ccccc2)C(OC(=O)Nc3ccc4OCOc4(c3))C7(OC(=O)Nc5ccc6OCOc6(c5))
Standard InChI: InChI=1S/C36H33N3O14/c1-44-33-32(53-36(43)39-22-10-14-26-28(16-22)48-19-46-26)31(52-35(42)38-21-9-13-25-27(15-21)47-18-45-25)30(29(17-40)50-33)51-34(41)37-20-7-11-24(12-8-20)49-23-5-3-2-4-6-23/h2-16,29-33,40H,17-19H2,1H3,(H,37,41)(H,38,42)(H,39,43)/t29-,30-,31+,32+,33+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccc(Oc2ccccc2)cc1)C3COCC(O[CH]Nc4ccc5OCOc5c4)C3O[CH]Nc6ccc7OCOc7c6

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.

No other molecules currently have this stored scaffold.

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 731.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.671; 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 · 3089775