Molecule card · MolClass #24388

3379-0203

3379-0203: 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: 3379-0203Compound aggregation · compound_name
MolClass ID: 24388
InChIKey: HGYVSQURJMISMN-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)N4C(=O)c5ccccc5(N=C4(C=C3C(=O)Nc2ccccc23))
Standard InChI: InChI=1S/C24H15N3O4/c28-22-18(16-5-1-3-7-19(16)26-22)13-21-25-20-8-4-2-6-17(20)23(29)27(21)15-11-9-14(10-12-15)24(30)31/h1-13H,(H,26,28)(H,30,31)
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
4649-0220#24414
5043-0016#24425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.112; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · 3379-0203