Structure of molecule 25643

Molecule card · MolClass #25643

24826470

24826470: 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
24826470Antifungal Pump Inhibitors · compound_name
MolClass ID
25643
InChIKey
IUAJKIRSUDWOTD-UHFFFAOYSA-O
Canonical SMILES
CN(C)NC1=CC(CC(C)(C)C1)=[N+]2CCCC2
Standard InChI
InChI=1S/C14H25N3/c1-14(2)10-12(15-16(3)4)9-13(11-14)17-7-5-6-8-17/h9H,5-8,10-11H2,1-4H3/p+1
Stored Murcko scaffold
C1=CCCCC1=[N+]2CCCC2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
18.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
236.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.902
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 · 24826470