Structure of molecule 32581

Molecule card · MolClass #32581

49670724

49670724: 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
49670724Antifungal Pump Inhibitors · compound_name
MolClass ID
32581
InChIKey
ATQMMNJOTLBBJC-UHFFFAOYSA-N
Canonical SMILES
Cc2cc[n+](CCc1ccccc1)cc2(C)
Standard InChI
InChI=1S/C15H18N/c1-13-8-10-16(12-14(13)2)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)CC[n+]2ccccc2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
3.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
212.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.772
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 · 49670724