Molecule card · MolClass #14311

3188876

3188876: 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: 14311
InChIKey: DDKYFPOWKUAQCP-BTMVTRJRSA-N
Canonical SMILES: CCOC(=O)C2CC=CCC(C(=O)OCC)C(=O)OC3C(OC(=O)Nc1ccc(cc1)Br)C(CO)OC(OC)C3(OC2(=O))
Standard InChI: InChI=1S/C28H34BrNO13/c1-4-38-23(32)17-8-6-7-9-18(24(33)39-5-2)26(35)42-22-21(41-25(17)34)20(19(14-31)40-27(22)37-3)43-28(36)30-16-12-10-15(29)11-13-16/h6-7,10-13,17-22,27,31H,4-5,8-9,14H2,1-3H3,(H,30,36)/b7-6+/t17-,18-,19-,20-,21+,22-,27+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC3O[CH]CCC=CCC[CH]OC23

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.

3188752#14309
3068772#14312

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 672.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.93; 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 · 3188876