Molecule card · MolClass #14927

3043523

3043523: 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: 14927
InChIKey: UPMAUFVNFHQBNH-UHFFFAOYSA-N
Canonical SMILES: CCN3CCCC3(CNC(=O)c2nnc(Cc1cccc(F)c1)o2)
Standard InChI: InChI=1S/C17H21FN4O2/c1-2-22-8-4-7-14(22)11-19-16(23)17-21-20-15(24-17)10-12-5-3-6-13(18)9-12/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,19,23)
Stored Murcko scaffold: n1nc(oc1[CH]NCC2NCCC2)Cc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.01; 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 · 3043523