Molecule card · MolClass #16544

1525

1525: 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: 16544
InChIKey: GUYPYYARYIIWJZ-OXPZOINTSA-N
Canonical SMILES: CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C46(OC(C)(C)OC6(CC3C5CCC2=CC(=O)C=CC2(C)C5(F)(C(O)CC34(C))))
Standard InChI: InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)/t20?,24?,25?,26-,28+,32-,33-,34-,35+/m0/s1
Stored Murcko scaffold: O([CH]CCN[CH]c1ccccc1)C[CH]C23OCOC3CC4C5CCC6=C[CH]C=CC6C5CCC42

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 623.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.304; 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 · 1525