Molecule card · MolClass #16942

1909725

1909725: 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: 16942
InChIKey: HGMUOGMXTHKSRG-UHFFFAOYSA-N
Canonical SMILES: Cn1c(nnc1S)c4c(C2CCCCN2)c3NCC(Cc3s4)C(F)(F)F
Standard InChI: InChI=1S/C16H10F3N5S2/c1-24-14(22-23-15(24)25)13-11(9-4-2-3-5-20-9)12-10(26-13)6-8(7-21-12)16(17,18)19/h2-7H,1H3,(H,23,25)
Stored Murcko scaffold: n1nc([nH]c1)-c2sc3cccnc3c2-c4ncccc4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.692; 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 · 1909725