Molecule card · MolClass #16425

1987188

1987188: 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: 16425
InChIKey: NJOIJZFZIKDBNH-UHFFFAOYSA-N
Canonical SMILES: O=C(CCc1nc(no1)c2ccccc2(F))N3CCC4(CC3)(OCCO4)
Standard InChI: InChI=1S/C18H20FN3O4/c19-14-4-2-1-3-13(14)17-20-15(26-21-17)5-6-16(23)22-9-7-18(8-10-22)24-11-12-25-18/h1-4H,5-12H2
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CC[CH]N3CCC4(OCCO4)CC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.891; 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 · 1987188