Molecule card · MolClass #5919

72755-25-0

72755-25-0: 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: 5919
InChIKey: FLUOSFVUPTUYEX-UHFFFAOYSA-N
Canonical SMILES: C=C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C(C)C1(C))C23
Standard InChI: InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3
Stored Murcko scaffold: O1[CH]CCC[CH][CH]OC2CCN3CC=C(C1)C32

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.

Retrorsine#1571
480-54-6#3683
130-01-8#6173
130-01-8#8879

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.183; 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.

Toxicity Benchmark
Dataset #5 · 72755-25-0