Molecule card · MolClass #13809

3131739

3131739: 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: 13809
InChIKey: GHSQZXJUVUQQBI-JIEQMHSSSA-N
Canonical SMILES: COc1cccc(c1)C5Oc2ccc(cc2C(=NOC(C)c3cn(nn3)C4COCC4(O))C5(O))OC
Standard InChI: InChI=1S/C25H28N4O7/c1-14(19-11-29(28-26-19)20-12-34-13-21(20)30)36-27-23-18-10-17(33-3)7-8-22(18)35-25(24(23)31)15-5-4-6-16(9-15)32-2/h4-11,14,20-21,24-25,30-31H,12-13H2,1-3H3/b27-23+/t14-,20-,21-,24+,25-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=C2c3ccccc3OC(c4ccccc4)C2)C5COCC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.303; 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 · 3131739