Molecule card · MolClass #14868

1911969

1911969: 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: 14868
InChIKey: VEEWFLWWEGKBPN-UHFFFAOYSA-N
Canonical SMILES: Cc2nc3ncnn3(c(C)c2(Cc1cccc(c1)C(F)(F)F))
Standard InChI: InChI=1S/C15H13F3N4/c1-9-13(10(2)22-14(21-9)19-8-20-22)7-11-4-3-5-12(6-11)15(16,17)18/h3-6,8H,7H2,1-2H3
Stored Murcko scaffold: n1cnn2cc(cnc12)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.

1986749#15393
C179-0917#24805
24790763#30501
24819090#32320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.666; 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 · 1911969