Molecule card · MolClass #18156

1952866

1952866: 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: 18156
InChIKey: GYVWCGHHTHHBJO-NPKOBNKKSA-N
Canonical SMILES: COC3OC1COC(OC1C(N=Nc2ccccc2)C3(O))c4ccccc4
Standard InChI: InChI=1S/C20H22N2O5/c1-24-20-17(23)16(22-21-14-10-6-3-7-11-14)18-15(26-20)12-25-19(27-18)13-8-4-2-5-9-13/h2-11,15-20,23H,12H2,1H3/t15-,16-,17-,18-,19?,20+/m1/s1
Stored Murcko scaffold: N(=NC1CCOC2COC(OC12)c3ccccc3)c4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.453; 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 · 1952866