Molecule card · MolClass #13827

3011871

3011871: 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: 13827
InChIKey: JLEQORXXZYRQSC-HDFPDYKVSA-N
Canonical SMILES: CC(CCN2CCCc1nc(C)c(C)cc12)=NOC(C)c3cn(nn3)C4COCC4(O)
Standard InChI: InChI=1S/C22H32N6O3/c1-14-10-20-18(23-16(14)3)6-5-8-27(20)9-7-15(2)25-31-17(4)19-11-28(26-24-19)21-12-30-13-22(21)29/h10-11,17,21-22,29H,5-9,12-13H2,1-4H3/b25-15+/t17-,21-,22-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=CCCN2c3cccnc3CCC2)C4COCC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.728; 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 · 3011871