Structure of molecule 34877

Molecule card · MolClass #34877

22407413

22407413: 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
22407413Antifungal Pump Inhibitors · compound_name
MolClass ID
34877
InChIKey
VXWYBVBPDPPDFM-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1N2CCN(CC2)c3cccc[n+]3(C))Cl
Standard InChI
InChI=1S/C17H21ClN3/c1-14-6-7-15(18)13-16(14)20-9-11-21(12-10-20)17-5-3-4-8-19(17)2/h3-8,13H,9-12H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)N2CCN(c3cccc[nH+]3)CC2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
10.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.822 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.247
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 · 22407413