Molecule card · MolClass #14940

1909901

1909901: 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: 14940
InChIKey: SGDXCCXQUPXNPD-UHFFFAOYSA-N
Canonical SMILES: CNc3nnc(C=2CC(CNC1NCC(CC1Cl)C(F)(F)F)ON=2)s3
Standard InChI: InChI=1S/C13H12ClF3N6OS/c1-18-12-22-21-11(25-12)9-3-7(24-23-9)5-20-10-8(14)2-6(4-19-10)13(15,16)17/h2,4,7H,3,5H2,1H3,(H,18,22)(H,19,20)
Stored Murcko scaffold: n1nc(sc1)C2=NOC(CNc3ncccc3)C2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.157; 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 · 1909901