Molecule card · MolClass #17797

1912904

1912904: 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: 17797
InChIKey: LHFJPPRYMGPIGQ-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(OC(=O)C(=Cc1ccc(o1)N2CCOCC2)C(=O)O3)
Standard InChI: InChI=1S/C15H17NO6/c1-15(2)21-13(17)11(14(18)22-15)9-10-3-4-12(20-10)16-5-7-19-8-6-16/h3-4,9H,5-8H2,1-2H3
Stored Murcko scaffold: O1[CH]C([CH]OC1)=Cc2oc(cc2)N3CCOCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.281; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1912904