Molecule card · MolClass #25462

103770481

103770481: 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

Imported compound names: 103770481Liver Toxcicity · compound_name
MolClass ID: 25462
InChIKey: UUZPPAMZDFLUHD-VUJLHGSVSA-N
Canonical SMILES: CC(N)C(=O)NC(C)C(=O)NC2C1CN(CC12)c3nc5c(cc3(F))C(=O)C(=CN5(c4ccc(F)cc4(F)))C(=O)O
Standard InChI: InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1
Stored Murcko scaffold: n1c(ccc2[CH]C=CN(c3ccccc3)c12)N4CC5CC5C4

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.

Trovafloxacin#9204
864043#29492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.338; 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 · 103770481