Molecule card · MolClass #25105

123092910

123092910: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 123092910Liver Toxcicity · compound_name
MolClass ID: 25105
InChIKey: VGYFMXBACGZSIL-MCBHFWOFSA-N
Canonical SMILES: O=C(O)CC(O)CC(O)C=Cc3c(nc1ccccc1c3(c2ccc(F)cc2))C4CC4
Standard InChI: InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
Stored Murcko scaffold: n1c2ccccc2c(cc1C3CC3)-c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.867; 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.

Liver Toxcicity
Dataset #17 · 123092910
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM141