Molecule card · MolClass #13847

3089829

3089829: 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: 13847
InChIKey: QYTCIACBOCCDSI-DWCHZDDLSA-N
Canonical SMILES: COC6OC(CO)C(OC(=O)Nc1cccc(F)c1)C(OC(=O)Nc3ccccc3(c2ccccc2))C6(OC(=O)Nc5ccccc5(c4ccccc4))
Standard InChI: InChI=1S/C40H36FN3O9/c1-49-37-36(53-40(48)44-32-22-11-9-20-30(32)26-15-6-3-7-16-26)35(34(33(24-45)50-37)51-38(46)42-28-18-12-17-27(41)23-28)52-39(47)43-31-21-10-8-19-29(31)25-13-4-2-5-14-25/h2-23,33-37,45H,24H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t33-,34-,35+,36+,37+/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
3001022#13871

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: 153.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 721.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.985; 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 · 3089829