Molecule card · MolClass #24425

5043-0016

5043-0016: 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

Imported compound names: 5043-0016Compound aggregation · compound_name
MolClass ID: 24425
InChIKey: JVXCKJLNCAQSNA-HMMYKYKNSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)N5C(C=C3C(=O)Nc2ccccc23)=Nc4ccccc4C5(=O)
Standard InChI: InChI=1S/C26H19N3O4/c1-2-33-26(32)16-11-13-17(14-12-16)29-23(27-22-10-6-4-8-19(22)25(29)31)15-20-18-7-3-5-9-21(18)28-24(20)30/h3-15H,2H2,1H3,(H,28,30)/b20-15+
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1C=C3[CH]Nc4ccccc34)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.

1935917#16230
3379-0203#24388
4649-0220#24414

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.856; 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.

Compound aggregation
Dataset #16 · 5043-0016