Molecule card · MolClass #13835

3011831

3011831: 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: 13835
InChIKey: KTQFNXRIPHKGTG-CRWFOBQYSA-N
Canonical SMILES: COc1cccc(c1)C5Oc2ccc(cc2C(=NOCC(O)C3OC4OC(C)(C)OC4(C3(O)))C5(O))OC
Standard InChI: InChI=1S/C26H31NO10/c1-26(2)36-24-21(30)23(35-25(24)37-26)17(28)12-33-27-19-16-11-15(32-4)8-9-18(16)34-22(20(19)29)13-6-5-7-14(10-13)31-3/h5-11,17,20-25,28-30H,12H2,1-4H3/b27-19+/t17-,20+,21+,22-,23-,24-,25-/m1/s1
Stored Murcko scaffold: N(OCCC1OC2OCOC2C1)=C3c4ccccc4OC(c5ccccc5)C3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.508; 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 · 3011831