Molecule card · MolClass #16853

1987104

1987104: 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: 16853
InChIKey: FWHPFMVXCBXPSG-UHFFFAOYSA-N
Canonical SMILES: O=C(CCc1nc(no1)c2ccccc2(F))NCCN3CCc4ccccc4(C3)
Standard InChI: InChI=1S/C22H23FN4O2/c23-19-8-4-3-7-18(19)22-25-21(29-26-22)10-9-20(28)24-12-14-27-13-11-16-5-1-2-6-17(16)15-27/h1-8H,9-15H2,(H,24,28)
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CC[CH]NCCN3Cc4ccccc4CC3

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: 71.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.385; 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 · 1987104