Molecule card · MolClass #14593

3574208

3574208: 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: 14593
InChIKey: GYSIFEGLKOSRIA-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNc4nc(NCCCCCCNc1ccc(c2nonc12)[N+](=O)[O-])nc(NCc3cccc(F)c3)n4
Standard InChI: InChI=1S/C27H35FN10O3/c1-18(2)12-15-31-26-33-25(34-27(35-26)32-17-19-8-7-9-20(28)16-19)30-14-6-4-3-5-13-29-21-10-11-22(38(39)40)24-23(21)36-41-37-24/h7-11,16,18,29H,3-6,12-15,17H2,1-2H3,(H3,30,31,32,33,34,35)
Stored Murcko scaffold: n1onc2c1cccc2NCCCCCCNc3ncnc(n3)NCc4ccccc4

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.

3574341#14612

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.182; 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 · 3574208