Molecule card · MolClass #13822

3012479

3012479: 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: 13822
InChIKey: XXLAVZXJAXLCOS-QUESDIRFSA-N
Canonical SMILES: CC(CCN2CCCc1nc(C)c(C)cc12)=NOCC(O)COCc3ccco3
Standard InChI: InChI=1S/C22H31N3O4/c1-16-12-22-21(23-18(16)3)7-4-9-25(22)10-8-17(2)24-29-14-19(26)13-27-15-20-6-5-11-28-20/h5-6,11-12,19,26H,4,7-10,13-15H2,1-3H3/b24-17+/t19-/m0/s1
Stored Murcko scaffold: N(OCCCOCc1occc1)=CCCN2c3cccnc3CCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.121; 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 · 3012479