Structure of molecule 34336

Molecule card · MolClass #34336

49678215

49678215: 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

Imported compound names
49678215Antifungal Pump Inhibitors · compound_name
MolClass ID
34336
InChIKey
BFEQZSKXYDCLFO-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)NC(=O)c2ccc3CCCCc3(c2)
Standard InChI
InChI=1S/C18H19NO2/c1-21-17-8-4-7-16(12-17)19-18(20)15-10-9-13-5-2-3-6-14(13)11-15/h4,7-12H,2-3,5-6H2,1H3,(H,19,20)
Stored Murcko scaffold
c1ccc(cc1)N[CH]c2ccc3c(c2)CCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.35 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.37
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 · 49678215