Molecule card · MolClass #15082

1983964

1983964: 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: 15082
InChIKey: FSZBHBMWHIVTFF-UHFFFAOYSA-N
Canonical SMILES: CN(C)c2nc(Nc1ccc(F)cc1)nc(n2)n3cccn3
Standard InChI: InChI=1S/C14H14FN7/c1-21(2)13-18-12(17-11-6-4-10(15)5-7-11)19-14(20-13)22-9-3-8-16-22/h3-9H,1-2H3,(H,17,18,19,20)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)-n3nccc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.965; 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 · 1983964