Molecule card · MolClass #24592

0310-0259

0310-0259: 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: 0310-0259Compound aggregation · compound_name
MolClass ID: 24592
InChIKey: COGWHXZSZMLINQ-UHFFFAOYSA-N
Canonical SMILES: CCNc3cc(Nc1ccccc1)c5C(=O)c2ccccc2c4onc3c45
Standard InChI: InChI=1S/C22H17N3O2/c1-2-23-17-12-16(24-13-8-4-3-5-9-13)18-19-20(17)25-27-22(19)15-11-7-6-10-14(15)21(18)26/h3-12,23-24H,2H2,1H3
Stored Murcko scaffold: n1oc2c3ccccc3cc4c(ccc1c24)Nc5ccccc5

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.

1333477#15033
CN(C)c1cc(Nc2ccc(C)cc2)c2c(=O)c3ccccc3c3onc1c32#150979

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.054; 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 · 0310-0259