Molecule card · MolClass #18509

2137729

2137729: 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: 18509
InChIKey: BZQFMGOXDKVSCX-RYHZVQDISA-N
Canonical SMILES: CCCN(CC6(O)(CCC3C6(C)(CCC4C5(C)(CCC(O)CC15(C=CC34(C(=C1)C(=O)c2ccc(cc2)OC))))))C(=O)Nc7ccccc7
Standard InChI: InChI=1S/C40H50N2O5/c1-5-23-42(35(45)41-28-9-7-6-8-10-28)26-39(46)20-17-33-37(39,3)19-16-32-36(2)18-15-29(43)24-38(36)21-22-40(32,33)31(25-38)34(44)27-11-13-30(47-4)14-12-27/h6-14,21-22,25,29,32-33,43,46H,5,15-20,23-24,26H2,1-4H3,(H,41,45)/t29?,32-,33-,36-,37+,38+,39-,40-/m1/s1
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)CC2CCC3C2CCC4C5CCCCC65C=CC34C([CH]c7ccccc7)=C6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.837 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.673; 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 · 2137729