Molecule card · MolClass #17071

2137066

2137066: 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: 17071
InChIKey: XVWBNFAOXIQCBO-WRHMHNIJSA-N
Canonical SMILES: CC45(CCC6C7(C)(CCC(O)CC17(C=CC6(C(=C1)C(=O)c2cccc(c2)C(F)(F)F)(C5(CCC4(O)(CN3CCC(CC3)C(N)=O))))))
Standard InChI: InChI=1S/C36H45F3N2O4/c1-31-11-6-25(42)19-33(31)14-15-35(26(20-33)29(43)23-4-3-5-24(18-23)36(37,38)39)27(31)7-12-32(2)28(35)8-13-34(32,45)21-41-16-9-22(10-17-41)30(40)44/h3-5,14-15,18,20,22,25,27-28,42,45H,6-13,16-17,19,21H2,1-2H3,(H2,40,44)/t25?,27-,28-,31-,32+,33+,34-,35-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]C2=CC34C=CC25C6CCC(CN7CCCCC7)C6CCC5C4CCCC3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.348; 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 · 2137066