Structure of molecule 14644

Molecule card · MolClass #14644

3622964

3622964: 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
14644
InChIKey
JOBCONDLXAICDL-MKOGVHSNSA-N
Canonical SMILES
O=C(CCCCCCC(=O)Nc1ccccc1(O))NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI
InChI=1S/C38H44N4O6/c43-33-20-13-12-19-32(33)40-35(44)21-8-1-2-9-22-36(45)41-39-26-29-15-14-16-30(25-29)27-42-28-34(31-17-6-5-7-18-31)48-38(47)24-11-4-3-10-23-37(42)46/h3-7,12-20,25-26,34,43H,1-2,8-11,21-24,27-28H2,(H,40,44)(H,41,45)/b4-3+,39-26+/t34-/m0/s1
Stored Murcko scaffold
N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]CCCCCC[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
15
CDK 2.12 · 2026-08-19
Topological polar surface area
137.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
652.781 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.052
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 · 3622964