Molecule card · MolClass #24553

8005-2983

8005-2983: 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: 8005-2983Compound aggregation · compound_name
MolClass ID: 24553
InChIKey: ZKZKZOIXSSYBMD-UHFFFAOYSA-N
Canonical SMILES: CCCOc1ccc(cc1)N2C(=O)CC(C2(=O))N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H26N4O5/c1-2-15-32-20-9-7-18(8-10-20)26-22(28)16-21(23(26)29)25-13-11-24(12-14-25)17-3-5-19(6-4-17)27(30)31/h3-10,21H,2,11-16H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC([CH]2)N3CCN(c4ccccc4)CC3

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.

1917703#13062
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1F#152481
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1cccc(OCC)c1#152549

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.055; 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 · 8005-2983