Molecule card · MolClass #17881

1171875

1171875: 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: 17881
InChIKey: KUHGRYQUQHCWOL-UHFFFAOYSA-N
Canonical SMILES: CCc4nn(c1ccccc1)c5nc(c2ccccc2(O))c3cc(OC)c(cc3c45)OC
Standard InChI: InChI=1S/C26H23N3O3/c1-4-20-24-18-14-22(31-2)23(32-3)15-19(18)25(17-12-8-9-13-21(17)30)27-26(24)29(28-20)16-10-6-5-7-11-16/h5-15,30H,4H2,1-3H3
Stored Murcko scaffold: n1cc2c(nc(-c3ccccc3)c4ccccc24)n1-c5ccccc5

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.

17506979#33407
COc1cc2c(cc1OC)c1c(C)nn(c3ccccc3)c1nc2c1ccccc1O#151377

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.446; 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 · 1171875