Molecule card · MolClass #9204

Trovafloxacin

Trovafloxacin: 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: TrovafloxacinBlood Brain Barrier · compound_name
MolClass ID: 9204
InChIKey: WVPSKSLAZQPAKQ-QWRGUYRKSA-N
Canonical SMILES: NC1C2CN(CC12)c3nc5c(cc3(F))C(=O)C(CN5(c4ccc(F)cc4(F)))C(O)=O
Standard InChI: InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11-/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.

103770481#25462
864043#29492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.335; 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.

Blood Brain Barrier
Dataset #7 · Trovafloxacin