Molecule card · MolClass #24788

C094-0141

C094-0141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: C094-0141Compound aggregation · compound_name
MolClass ID: 24788
InChIKey: HGAZVQWDLSGUKZ-UHFFFAOYSA-N
Canonical SMILES: CCN(c1cccc(C)c1)C(C(=O)Nc2ccc(cc2)OC)c3cc4OCOc4(cc3[N+](=O)[O-])
Standard InChI: InChI=1S/C25H25N3O6/c1-4-27(18-7-5-6-16(2)12-18)24(25(29)26-17-8-10-19(32-3)11-9-17)20-13-22-23(34-15-33-22)14-21(20)28(30)31/h5-14,24H,4,15H2,1-3H3,(H,26,29)
Stored Murcko scaffold: O1c2ccc(cc2OC1)C([CH]Nc3ccccc3)Nc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.7; 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 · C094-0141