Molecule card · MolClass #4488

139495-76-4

139495-76-4: 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: 4488
InChIKey: SRNADEMZUKHZGO-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)c2cc5c(cc2(F))N3C(=O)NC(=O)C=C3N5(C4CC4)
Standard InChI: InChI=1S/C18H20FN5O2/c1-21-4-6-22(7-5-21)13-9-15-14(8-12(13)19)24-17(23(15)11-2-3-11)10-16(25)20-18(24)26/h8-11H,2-7H2,1H3,(H,20,25,26)
Stored Murcko scaffold: [CH]1C=C2N([CH]N1)c3ccc(cc3N2C4CC4)N5CCNCC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.874; 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 · 139495-76-4