Molecule card · MolClass #2364

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.: 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: .Compound accumulation in C. elegans · compound_name
MolClass ID: 2364
InChIKey: ABXCCXKATRFDKB-TZIWHRDSSA-N
Canonical SMILES: CC1(C)(CC(=O)C4=C(C1)N=C2c5ccccc5(C(=O)C2C4(c3cccc(c3)[N+](=O)[O-])))
Standard InChI: InChI=1S/C24H20N2O4/c1-24(2)11-17-20(18(27)12-24)19(13-6-5-7-14(10-13)26(29)30)21-22(25-17)15-8-3-4-9-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21-/m1/s1
Stored Murcko scaffold: N=1C2=C([CH]CCC2)C(c3ccccc3)C4[CH]c5ccccc5C14

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.

1980740#16786
17403482#31798
17411585#46921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.371; 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 accumulation in C. elegans
Dataset #4 · -6.27491394138498