Structure of molecule 6390

Molecule card · MolClass #6390

83435-67-0

83435-67-0: 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

MolClass ID
6390
InChIKey
WOUOLAUOZXOLJQ-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C2Cc3ccccc3(C2)
Standard InChI
InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)
Stored Murcko scaffold
[N]([CH]CNCCCc1ccccc1)C2Cc3ccccc3C2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
95.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
452.544 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.086
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 · 83435-67-0