Molecule card · MolClass #16783

1987698

1987698: 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: 16783
InChIKey: JCEQZXHSRXYKDF-UHFFFAOYSA-N
Canonical SMILES: COc5ccccc5(c3cc4nc(C)c(CCC(=O)Nc1ccc2OCCOc2(c1))c(C)n4(n3))
Standard InChI: InChI=1S/C26H26N4O4/c1-16-19(9-11-26(31)28-18-8-10-23-24(14-18)34-13-12-33-23)17(2)30-25(27-16)15-21(29-30)20-6-4-5-7-22(20)32-3/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,28,31)
Stored Murcko scaffold: n1cc(cn2nc(cc12)-c3ccccc3)CC[CH]Nc4ccc5OCCOc5c4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.62; 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 · 1987698