Molecule card · MolClass #18392

1517948

1517948: 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: 18392
InChIKey: SRRPPYOIYQCMJU-UHFFFAOYSA-N
Canonical SMILES: CCCC3Oc4cc(OCC(=O)OC)c(CC)cc4(C(=O)C3(c1ccc2OCCCOc2(c1)))
Standard InChI: InChI=1S/C26H28O7/c1-4-7-20-25(17-8-9-19-23(13-17)31-11-6-10-30-19)26(28)18-12-16(5-2)21(14-22(18)33-20)32-15-24(27)29-3/h8-9,12-14H,4-7,10-11,15H2,1-3H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)c3ccc4OCCCOc4c3

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.

CC1Oc2cc(O)cc(O)c2C(=O)C=1c1ccc2OCCCOc2c1#151043
Oc1cc(O)c2C(=O)C(=COc2c1)c1ccc2OCCCOc2c1#151044

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.53; 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 · 1517948