Molecule card · MolClass #13753

3000128

3000128: 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: 13753
InChIKey: CLRFETUHOFBGOP-UHFFFAOYSA-N
Canonical SMILES: O=C4NC(=O)C3C4(C=CC(C(O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N3(Nc2ccccn2))
Standard InChI: InChI=1S/C21H16F6N4O3/c22-20(23,24)11-7-10(8-12(9-11)21(25,26)27)17(32)14-5-4-13-16(19(34)29-18(13)33)31(14)30-15-3-1-2-6-28-15/h1-9,13-14,16-17,32H,(H,28,30)(H,29,33,34)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccccc4

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.

3093390#13744
3001076#13746
3093479#13749
3001163#13752
3000129#13754
3000205#13756
3000139#13767
3093746#13768
3001088#13785
3093391#13786
3093474#13789

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.452; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3000128