Molecule card · MolClass #16837

1976237

1976237: 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: 16837
InChIKey: NLJGPJUIMMFSNU-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CCCNC1Cl)c2cc3nc(cc(n3(n2))C(F)(F)F)c4ccc(F)cc4
Standard InChI: InChI=1S/C19H10ClF4N5O/c20-17-12(2-1-7-25-17)27-18(30)14-9-16-26-13(10-3-5-11(21)6-4-10)8-15(19(22,23)24)29(16)28-14/h1-9H,(H,27,30)
Stored Murcko scaffold: n1cccc(c1)N[CH]c2nn3ccc(nc3c2)-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: 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: 72.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.763 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.959; 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 · 1976237