Molecule card · MolClass #24391

1936-2266

1936-2266: 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: 1936-2266Compound aggregation · compound_name
MolClass ID: 24391
InChIKey: PVGMENOUPHOGSV-NMVQVFOTSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=C(NC(=O)c2ccccc2)C(=O)NN=Cc3ccccc3(O)
Standard InChI: InChI=1S/C25H24N4O3/c1-29(2)21-14-12-18(13-15-21)16-22(27-24(31)19-8-4-3-5-9-19)25(32)28-26-17-20-10-6-7-11-23(20)30/h3-17,30H,1-2H3,(H,27,31)(H,28,32)/b22-16-,26-17+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C(=Cc2ccccc2)N[CH]c3ccccc3

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.

8001-9289#24436
8004-1260#25032
8007-4133#25038

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.365; 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 · 1936-2266