Molecule card · MolClass #17596

1988018

1988018: 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: 17596
InChIKey: QZEVBYITBPNRTL-UHFFFAOYSA-N
Canonical SMILES: Cc1c(nc2ncccn12)c3cccc(c3)NC(=O)c4ccccc4(F)
Standard InChI: InChI=1S/C20H15FN4O/c1-13-18(24-20-22-10-5-11-25(13)20)14-6-4-7-15(12-14)23-19(26)16-8-2-3-9-17(16)21/h2-12H,1H3,(H,23,26)
Stored Murcko scaffold: n1cccn2cc(nc12)-c3cccc(c3)N[CH]c4ccccc4

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.

C638-0021#24839
C638-0047#24840

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.24; 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.

Auto-fluorescence Prediction
Dataset #13 · 1988018