Structure of molecule 14635

Molecule card · MolClass #14635

3622941

3622941: 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
14635
InChIKey
WPUMEFWCFOAYND-QZOVRBGJSA-N
Canonical SMILES
ONC(=O)CCCCC(=O)NN=Cc1cccc(c1)CN2CC(OC(=O)CCC=CCCC2(=O))c3ccccc3
Standard InChI
InChI=1S/C30H36N4O6/c35-27(15-8-9-16-28(36)33-39)32-31-20-23-11-10-12-24(19-23)21-34-22-26(25-13-4-3-5-14-25)40-30(38)18-7-2-1-6-17-29(34)37/h1-5,10-14,19-20,26,39H,6-9,15-18,21-22H2,(H,32,35)(H,33,36)/b2-1+,31-20+/t26-/m0/s1
Stored Murcko scaffold
O1[CH]CCC=CCC[CH]N(Cc2ccccc2)CC1c3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
137.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
548.631 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.887
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 · 3622941