Molecule card · MolClass #15268

2069294

2069294: 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: 15268
InChIKey: UWGRWFCLGQWKPR-KBRKYOCASA-N
Canonical SMILES: CC3CC2C4CC(F)C1=CC(=O)C=CC1(C)C4(F)(C(O)CC2(C)C3C(=O)COC(=O)C(C)(C)C)
Standard InChI: InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21+,22?,25?,26?,27?/m1/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.705; 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 · 2069294