Structure of molecule 34672

Molecule card · MolClass #34672

24804137

24804137: 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
24804137Antifungal Pump Inhibitors · compound_name
24804137Mitochondrial Fusion · compound_name
MolClass ID
34672
InChIKey
UPLAQKIMKDWICQ-UHFFFAOYSA-N
Canonical SMILES
CCC(=O)NC(c1ccco1)c2cc(c3cccnc3(c2(O)))Cl
Standard InChI
InChI=1S/C17H15ClN2O3/c1-2-14(21)20-15(13-6-4-8-23-13)11-9-12(18)10-5-3-7-19-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,20,21)
Stored Murcko scaffold
n1cccc2ccc(cc12)Cc3occc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
75.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.766 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.693
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 · 24804137

  • Mitochondrial Fusion

    Dataset #19 · 24804137