Molecule card · MolClass #24390

3393-0114

3393-0114: 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: 3393-0114Compound aggregation · compound_name
MolClass ID: 24390
InChIKey: UDTSYRNNMDSREV-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C3=C(C1)Nc4ccccc4(NC3(c2cccc(c2)[N+](=O)[O-])))
Standard InChI: InChI=1S/C21H21N3O3/c1-21(2)11-17-19(18(25)12-21)20(13-6-5-7-14(10-13)24(26)27)23-16-9-4-3-8-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3NC4=C2[CH]CCC4

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.

[O-][N+](=O)c1cc(cc(OCC)c1O)C1Nc2cc(C)c(C)cc2NC2CC(C)(C)CC(=O)C1=2#151249

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.048; 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 · 3393-0114