Structure of molecule 14639

Molecule card · MolClass #14639

3622950

3622950: 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
14639
InChIKey
ZTXNLEBEBSNAGQ-JSTDGKOJSA-N
Canonical SMILES
O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI
InChI=1S/C37H42N4O6/c42-32-19-12-11-18-31(32)39-34(43)20-7-4-8-21-35(44)40-38-25-28-14-13-15-29(24-28)26-41-27-33(30-16-5-3-6-17-30)47-37(46)23-10-2-1-9-22-36(41)45/h1-3,5-6,11-19,24-25,33,42H,4,7-10,20-23,26-27H2,(H,39,43)(H,40,44)/b2-1+,38-25+/t33-/m0/s1
Stored Murcko scaffold
N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]CCCCC[CH]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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
137.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
638.754 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.483
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3622950