Molecule card · MolClass #16287

2139160

2139160: 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: 16287
InChIKey: SBUQDZHIEZXADK-GWZWLTGKSA-N
Canonical SMILES: CC45(CCC6C7(C)(CCC(O)CC17(C=CC6(C(=C1)C(=O)Cc2c(F)cccc2Cl)(C5(CCC4(O)(CN(CCc3cccs3)S(C)(=O)=O))))))
Standard InChI: InChI=1S/C37H45ClFNO5S2/c1-33-13-9-24(41)21-35(33)16-17-37(27(22-35)30(42)20-26-28(38)7-4-8-29(26)39)31(33)10-14-34(2)32(37)11-15-36(34,43)23-40(47(3,44)45)18-12-25-6-5-19-46-25/h4-8,16-17,19,22,24,31-32,41,43H,9-15,18,20-21,23H2,1-3H3/t24?,31-,32-,33-,34+,35+,36-,37-/m1/s1
Stored Murcko scaffold: s1cccc1CCNCC2CCC3C2CCC4C5CCCCC65C=CC34C([CH]Cc7ccccc7)=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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 702.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.345; 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 · 2139160