Molecule card · MolClass #18325

2063922

2063922: 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: 18325
InChIKey: CAEXYWIXVJQUTI-QORCHVNMSA-N
Canonical SMILES: COC(C(=O)N2C(=O)OCC2(c1ccccc1))C3OC(=CCCOCCOCCO)C=CC3(=O)
Standard InChI: InChI=1S/C24H29NO9/c1-30-22(23(28)25-19(16-33-24(25)29)17-6-3-2-4-7-17)21-20(27)10-9-18(34-21)8-5-12-31-14-15-32-13-11-26/h2-4,6-10,19,21-22,26H,5,11-16H2,1H3/b18-8-/t19-,21-,22+/m0/s1
Stored Murcko scaffold: O1[CH]N([CH]CC2O[CH]C=C[CH]2)C(c3ccccc3)C1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.072; 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 · 2063922