Molecule card · MolClass #15356

1969845

1969845: 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: 15356
InChIKey: UYLBYIJIQWTCPP-UHFFFAOYSA-N
Canonical SMILES: O=C(NNC(=O)C1CCCN1SC2NCCCC2[N+](=O)[O-])c4cnn(c3ccc(cc3)[N+](=O)[O-])c4C(F)(F)F
Standard InChI: InChI=1S/C21H17F3N8O6S/c22-21(23,24)17-14(11-26-30(17)12-5-7-13(8-6-12)31(35)36)18(33)27-28-19(34)15-4-2-10-29(15)39-20-16(32(37)38)3-1-9-25-20/h1,3,5-9,11,15H,2,4,10H2,(H,27,33)(H,28,34)
Stored Murcko scaffold: n1ccccc1SN2CCCC2[CH]NN[CH]c3cnn(c3)-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.076; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1969845