Molecule card · MolClass #13865

3130509

3130509: 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: 13865
InChIKey: ANGDEWPDGRHWJN-HCMUQNIQSA-N
Canonical SMILES: C=CCC4C=CC(ON=C2C(O)C(Oc1ccc(cc12)OC)c3cccc(c3)OC)C(CO)O4
Standard InChI: InChI=1S/C26H29NO7/c1-4-6-17-9-12-22(23(15-28)32-17)34-27-24-20-14-19(31-3)10-11-21(20)33-26(25(24)29)16-7-5-8-18(13-16)30-2/h4-5,7-14,17,22-23,25-26,28-29H,1,6,15H2,2-3H3/b27-24+/t17-,22+,23-,25+,26-/m1/s1
Stored Murcko scaffold: N(OC1C=CCOC1)=C2c3ccccc3OC(c4ccccc4)C2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.869; 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 · 3130509