Molecule card · MolClass #17459

1910600

1910600: 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: 17459
InChIKey: KSYZEJIQZNCEAW-BUVRLJJBSA-N
Canonical SMILES: COc4ccc(O)c(C=NNC2Nc3ccccc3(NC2(Cc1ccccc1)))c4
Standard InChI: InChI=1S/C23H20N4O2/c1-29-18-11-12-22(28)17(14-18)15-24-27-23-21(13-16-7-3-2-4-8-16)25-19-9-5-6-10-20(19)26-23/h2-12,14-15,28H,13H2,1H3,(H,26,27)/b24-15+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc3ccccc3nc2Cc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.329; 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 · 1910600