Molecule card · MolClass #17469

1966630

1966630: 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: 17469
InChIKey: CZAYPNLLRSPQDC-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(Cc3cccc(OCC(=O)NNC(=O)OCC#Cc1ccccc1)c3(O2))
Standard InChI: InChI=1S/C22H22N2O5/c1-22(2)14-17-11-6-12-18(20(17)29-22)28-15-19(25)23-24-21(26)27-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12H,13-15H2,1-2H3,(H,23,25)(H,24,26)
Stored Murcko scaffold: C(#CCO[CH]NN[CH]COc1cccc2c1OCC2)c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.989; 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 · 1966630