Structure of molecule 33865

Molecule card · MolClass #33865

14729011

14729011: 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
14729011Antifungal Pump Inhibitors · compound_name
14729011Mitochondrial Fusion · compound_name
MolClass ID
33865
InChIKey
IIEHQKITGUDJAO-UHFFFAOYSA-N
Canonical SMILES
CCCCc1nn(c2CCCC(=O)c12)c3cc(ccc3(OC))Cl
Standard InChI
InChI=1S/C18H21ClN2O2/c1-3-4-6-13-18-14(7-5-8-16(18)22)21(20-13)15-11-12(19)9-10-17(15)23-2/h9-11H,3-8H2,1-2H3
Stored Murcko scaffold
n1cc2[CH]CCCc2n1-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
44.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.825 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.424
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14729011

  • Mitochondrial Fusion

    Dataset #19 · 14729011