Molecule card · MolClass #5195

168010-55-7

168010-55-7: 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: 5195
InChIKey: FHRIZMNCAYWJAF-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(C)n1)c2cc5c(cc2(F))N3C(=O)NC(=O)C=C3N5(C4CC4)
Standard InChI: InChI=1S/C20H17FN4O2/c1-10-5-12(6-11(2)22-10)14-7-16-17(8-15(14)21)25-19(24(16)13-3-4-13)9-18(26)23-20(25)27/h5-9,13H,3-4H2,1-2H3,(H,23,26,27)
Stored Murcko scaffold: n1ccc(cc1)-c2ccc3c(c2)N(C4=C[CH]N[CH]N34)C5CC5

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.22; 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.

Toxicity Benchmark
Dataset #5 · 168010-55-7