Molecule card · MolClass #16793

1969866

1969866: 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: 16793
InChIKey: QCIWEIAPHDLORG-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)NNC(=O)CCc2nc1ccccc1n2(C))n3nnc(n3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C23H20F6N8O2/c1-12(21(39)33-31-19(38)8-7-18-30-16-5-3-4-6-17(16)36(18)2)37-34-20(32-35-37)13-9-14(22(24,25)26)11-15(10-13)23(27,28)29/h3-6,9-12H,7-8H2,1-2H3,(H,31,38)(H,33,39)
Stored Murcko scaffold: n1nn(nc1-c2ccccc2)C[CH]NN[CH]CCc3nc4ccccc4[nH]3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.272; 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 · 1969866