Molecule card · MolClass #13860

3132283

3132283: 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: 13860
InChIKey: AWYUBIADNFJRGU-URWFKOPASA-N
Canonical SMILES: COc1cccc(c1)C4Oc2ccc(cc2C(=NOCCC3C=CC(OC(C)=O)C(COC(C)=O)O3)C4(O))OC
Standard InChI: InChI=1S/C29H33NO10/c1-17(31)36-16-26-25(38-18(2)32)11-8-20(39-26)12-13-37-30-27-23-15-22(35-4)9-10-24(23)40-29(28(27)33)19-6-5-7-21(14-19)34-3/h5-11,14-15,20,25-26,28-29,33H,12-13,16H2,1-4H3/b30-27+/t20-,25-,26+,28-,29+/m0/s1
Stored Murcko scaffold: N(OCCC1OCCC=C1)=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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.014; 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 · 3132283