Molecule card · MolClass #17856

1971883

1971883: 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: 17856
InChIKey: LNYGDRHZCVXRGH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c3cc(n4nc(C(=O)NCC2CCCO2)c(c4(n3))Cl)C(F)(F)F
Standard InChI: InChI=1S/C21H20ClF3N4O4/c1-31-14-6-5-11(8-15(14)32-2)13-9-16(21(23,24)25)29-19(27-13)17(22)18(28-29)20(30)26-10-12-4-3-7-33-12/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,26,30)
Stored Murcko scaffold: n1c(ccn2nc([CH]NCC3OCCC3)cc12)-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.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.834; 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 · 1971883