Molecule card · MolClass #16903

1943241

1943241: 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: 16903
InChIKey: JRHUSIMAWZEKIL-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)C(=O)c2cnn3c(cc(nc23)c4cccs4)C(F)(F)F
Standard InChI: InChI=1S/C17H16F3N5OS/c1-23-4-6-24(7-5-23)16(26)11-10-21-25-14(17(18,19)20)9-12(22-15(11)25)13-3-2-8-27-13/h2-3,8-10H,4-7H2,1H3
Stored Murcko scaffold: n1cc([CH]N2CCNCC2)c3nc(ccn13)-c4sccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.223; 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 · 1943241