Molecule card · MolClass #15869

3119048

3119048: 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: 15869
InChIKey: HVLPQFCBIAICTH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NC(=O)c1ccc(cc1)n4nc(c3CCc2occc2c34)C(F)(F)F
Standard InChI: InChI=1S/C21H20F3N3O2/c1-20(2,3)25-19(28)12-4-6-13(7-5-12)27-17-14-10-11-29-16(14)9-8-15(17)18(26-27)21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,25,28)
Stored Murcko scaffold: n1cc2c(-c3ccoc3CC2)n1-c4ccccc4

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.

14728282#29720
4263049#40685

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.927; 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 · 3119048