Molecule card · MolClass #18359

1910883

1910883: 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: 18359
InChIKey: LKWLMPBMQMPAFM-UHFFFAOYSA-N
Canonical SMILES: CN(NC(=O)C(C)(C)C)c1nc(nnc1C(F)(F)F)c2ccccc2
Standard InChI: InChI=1S/C16H18F3N5O/c1-15(2,3)14(25)23-24(4)13-11(16(17,18)19)21-22-12(20-13)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,23,25)
Stored Murcko scaffold: n1nc(ncc1)-c2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.705; 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 · 1910883