Structure of molecule 35003

Molecule card · MolClass #35003

17512318

17512318: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17512318Antifungal Pump Inhibitors · compound_name
17512318Mitochondrial Fusion · compound_name
MolClass ID
35003
InChIKey
UOMISYZJBCMESV-VBKFSLOCSA-N
Canonical SMILES
C=CCN4C(=O)NC(=O)C(=Cc1cc2CCCN3CCCc(c1)c23)C4(=O)
Standard InChI
InChI=1S/C20H21N3O3/c1-2-7-23-19(25)16(18(24)21-20(23)26)12-13-10-14-5-3-8-22-9-4-6-15(11-13)17(14)22/h2,10-12H,1,3-9H2,(H,21,24,26)/b16-12-
Stored Murcko scaffold
[N]1[CH]N[CH]C([CH]1)=Cc2cc3c4c(c2)CCCN4CCC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
69.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.186
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17512318

  • Mitochondrial Fusion

    Dataset #19 · 17512318