Structure of molecule 6278

Molecule card · MolClass #6278

35001-52-6

35001-52-6: 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

MolClass ID
6278
InChIKey
ZBNMOUGFCKAGGQ-UHFFFAOYSA-N
Canonical SMILES
CCOc2ccc(cc2(NC(=O)C(=O)Nc1ccccc1(CC)))C(C)(C)C
Standard InChI
InChI=1S/C22H28N2O3/c1-6-15-10-8-9-11-17(15)23-20(25)21(26)24-18-14-16(22(3,4)5)12-13-19(18)27-7-2/h8-14H,6-7H2,1-5H3,(H,23,25)(H,24,26)
Stored Murcko scaffold
c1ccc(cc1)N[CH][CH]Nc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
67.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.869
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.

  • Toxicity Benchmark

    Dataset #5 · 35001-52-6