Molecule card · MolClass #17289

2138968

2138968: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17289
InChIKey: UYSGNOBKJFJDGZ-MBUVEZHMSA-N
Canonical SMILES: CC(C)NC(=O)N(Cc2cccc1ccccc12)CC8(O)(CCC5C8(C)(CCC6C7(C)(CCC(O)CC37(C=CC56(C(=C3)C(=O)Cc4c(F)cccc4Cl)))))
Standard InChI: InChI=1S/C45H52ClFN2O4/c1-28(2)48-40(52)49(26-30-11-7-10-29-9-5-6-12-32(29)30)27-44(53)20-17-39-42(44,4)19-16-38-41(3)18-15-31(50)24-43(41)21-22-45(38,39)34(25-43)37(51)23-33-35(46)13-8-14-36(33)47/h5-14,21-22,25,28,31,38-39,50,53H,15-20,23-24,26-27H2,1-4H3,(H,48,52)/t31?,38-,39-,41-,42+,43+,44-,45-/m1/s1
Stored Murcko scaffold: [N](Cc1cccc2ccccc21)CC3CCC4C3CCC5C6CCCCC76C=CC45C([CH]Cc8ccccc8)=C7

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: 89.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 739.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.376; 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 · 2138968