Molecule card · MolClass #16789

2065157

2065157: 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: 16789
InChIKey: YKYUXERGEFTAFD-ZTKCXPQISA-N
Canonical SMILES: COC15(C=CC(=O)C4=CC(CCCC(=O)NCC(=O)NCCO)C(CC(C)C)C(c2cc(ccc2(O1))C(=O)NCc3ccc(cc3)Br)C45)
Standard InChI: InChI=1S/C37H44BrN3O7/c1-22(2)17-27-24(5-4-6-32(44)40-21-33(45)39-15-16-42)18-28-30(43)13-14-37(47-3)35(28)34(27)29-19-25(9-12-31(29)48-37)36(46)41-20-23-7-10-26(38)11-8-23/h7-14,18-19,22,24,27,34-35,42H,4-6,15-17,20-21H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t24?,27-,34-,35-,37-/m1/s1
Stored Murcko scaffold: O1c2ccc([CH]NCc3ccccc3)cc2C4CCC=C5[CH]C=CC1C54

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: 9; 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: 143.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 722.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.325; 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 · 2065157