Molecule card · MolClass #18318

2064129

2064129: 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: 18318
InChIKey: WQBLCWVOFOWLED-ALIIGJLFSA-N
Canonical SMILES: CC(C)C1N(C(=O)OC1(C)(C))C(=O)C(C)C2OC(O)(CCCOCCOCCO)C(=CC2(=O))Br
Standard InChI: InChI=1S/C23H36BrNO9/c1-14(2)19-22(4,5)34-21(29)25(19)20(28)15(3)18-16(27)13-17(24)23(30,33-18)7-6-9-31-11-12-32-10-8-26/h13-15,18-19,26,30H,6-12H2,1-5H3/t15-,18-,19-,23+/m1/s1
Stored Murcko scaffold: O1[CH]N([CH]CC2OCC=C[CH]2)CC1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.69; 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 · 2064129