Molecule card · MolClass #9329

sparfloxacin

sparfloxacin: 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: sparfloxacinBlood Brain Barrier · compound_name
103223807Liver Toxcicity · compound_name
MolClass ID: 9329
InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N
Canonical SMILES: CC1CN(CC(C)N1)c3c(F)c(N)c4C(=O)C(CN(C2CC2)c4(c3(F)))C(O)=O
Standard InChI: InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
Stored Murcko scaffold: C=1[CH]c2ccc(cc2N(C1)C3CC3)N4CCNCC4

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.

Ciprofloxacin hydrochloride#1309
GATIFLOXACIN#2263
93106-60-6#3964
119914-60-2#6289
O.Cl.OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O#155341

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.176; 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.

Blood Brain Barrier
Dataset #7 · sparfloxacin
Liver Toxcicity
Dataset #17 · 103223807