Molecule card · MolClass #16805

1952430

1952430: 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: 16805
InChIKey: FEPCMPAOVBHDQR-UHFFFAOYSA-N
Canonical SMILES: OCCCC#Cc3cc(CC(=O)NCCO)cc(c3(Oc1ccc2oc(CCCO)cc2(c1)))I
Standard InChI: InChI=1S/C26H28INO6/c27-23-14-18(15-25(32)28-9-12-31)13-19(5-2-1-3-10-29)26(23)34-22-7-8-24-20(17-22)16-21(33-24)6-4-11-30/h7-8,13-14,16-17,29-31H,1,3-4,6,9-12,15H2,(H,28,32)
Stored Murcko scaffold: o1ccc2cc(Oc3ccccc3)ccc12

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.968; 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 · 1952430