Molecule card · MolClass #13798

1965355

1965355: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13798
InChIKey: CUOPYDNUVVZISO-YYEKBOKZSA-N
Canonical SMILES: CCC4C(CO)C(CO)C2CCC1C(OC)OCC3(C)(C1C2=C4(CN3(C(=O)OC(C)(C)C)))
Standard InChI: InChI=1S/C25H41NO6/c1-7-14-17-10-26(23(29)32-24(2,3)4)25(5)13-31-22(30-6)16-9-8-15(20(17)21(16)25)19(12-28)18(14)11-27/h14-16,18-19,21-22,27-28H,7-13H2,1-6H3/t14-,15?,16+,18?,19?,21+,22?,25+/m0/s1
Stored Murcko scaffold: [N]1CC2=C3C(CCC2)CCC4COCC1C34

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.

1965316#13802

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.869; 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 · 1965355