Structure of molecule 27106

Molecule card · MolClass #27106

845064

845064: 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
845064Antifungal Pump Inhibitors · compound_name
MolClass ID
27106
InChIKey
ZWRDTZZCWMQVJM-UHFFFAOYSA-N
Canonical SMILES
C[N+]23(CN1CN(CN(C1)C2)C3)
Standard InChI
InChI=1S/C7H15N4/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h2-7H2,1H3/q+1
Stored Murcko scaffold
N12CN3CN(C1)C[NH+](C2)C3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
9.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
155.221 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.377
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 · 845064