Molecule card · MolClass #25321

103293858

103293858: 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: 103293858Liver Toxcicity · compound_name
MolClass ID: 25321
InChIKey: FJLGEFLZQAZZCD-MCBHFWOFSA-N
Canonical SMILES: CC(C)n3c1ccccc1c(c2ccc(F)cc2)c3(C=CC(O)CC(O)CC(=O)O)
Standard InChI: InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2c[nH]c3ccccc32

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.

Fluvastatin sodium salt#1825
93957-55-2#6405
93957-55-2#8172
3616839#12112
49729322#32385
49678775#33834
17386740#42595
[Na+].[O-]C(=O)CC(O)CC(O)C=Cc1n(C(C)C)c2ccccc2c1c1ccc(F)cc1#155028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 82.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.514; 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.

Liver Toxcicity
Dataset #17 · 103293858
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM581