Molecule card · MolClass #3264

108319-06-8

108319-06-8: 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

MolClass ID: 3264
InChIKey: QKDHBVNJCZBTMR-UHFFFAOYSA-N
Canonical SMILES: CC1CN(CCN1)c2cc4c(cc2(F))C(=O)C(=CN4(c3ccc(F)cc3(F)))C(=O)O
Standard InChI: InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)N2C=C[CH]c3ccc(cc32)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.

98105-99-8#4790
difloxacin#9282
Cl.OC(=O)C1=CN(c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2C1=O#156107

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.297; 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.

Toxicity Benchmark
Dataset #5 · 108319-06-8