Molecule card · MolClass #15925

1977596

1977596: 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: 15925
InChIKey: UJTGNXWDSAZFLN-UHFFFAOYSA-N
Canonical SMILES: Cc5cccc4c5(nc(NC(=O)c2c(C)c1C(=O)N(CNc1s2)Cc3cccc(F)c3)s4)
Standard InChI: InChI=1S/C23H17FN4O2S2/c1-12-5-3-8-16-18(12)26-23(31-16)27-20(29)19-13(2)17-21(32-19)25-11-28(22(17)30)10-14-6-4-7-15(24)9-14/h3-9,11H,10H2,1-2H3,(H,26,27,29)
Stored Murcko scaffold: N1=CN([CH]c2cc(sc12)[CH]Nc3nc4ccccc4s3)Cc5ccccc5

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: 5; 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: 115.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.039; 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 · 1977596