Molecule card · MolClass #15397

1480114

1480114: 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: 15397
InChIKey: OPVZIKIMZFKBCO-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)c4ncnc3c4(c(C)c(C(=O)Nc2ccc(F)cc2(F))s3)
Standard InChI: InChI=1S/C20H20F2N4OS/c1-11-5-7-26(8-6-11)18-16-12(2)17(28-20(16)24-10-23-18)19(27)25-15-4-3-13(21)9-14(15)22/h3-4,9-11H,5-8H2,1-2H3,(H,25,27)
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]Nc3ccccc3)N4CCCCC4

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.

3120281#16655
24788759#49637
24788817#49638
24788815#49639
24781483#49803

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.376; 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 · 1480114