Molecule card · MolClass #2481

108612-45-9

108612-45-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103305895Liver Toxcicity · compound_name
MolClass ID: 2481
InChIKey: PVLJETXTTWAYEW-UHFFFAOYSA-N
Canonical SMILES: CN(C1CCN(CC1)c4nc2ccccc2n4(Cc3ccc(F)cc3))c5nccc(O)n5
Standard InChI: InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
Stored Murcko scaffold: n1cccnc1NC2CCN(c3nc4ccccc4n3Cc5ccccc5)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.634; 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 · 108612-45-9
Ames Categorization
Dataset #6 · 108612-45-9
Liver Toxcicity
Dataset #17 · 103305895