Structure of molecule 26915

Molecule card · MolClass #26915

24814729

24814729: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24814729Antifungal Pump Inhibitors · compound_name
24814729Mitochondrial Fusion · compound_name
MolClass ID
26915
InChIKey
PKVUCJZQNJSHIH-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CNC(=O)CC(C)(C)N1)
Standard InChI
InChI=1S/C9H18N2O/c1-8(2)5-7(12)10-6-9(3,4)11-8/h11H,5-6H2,1-4H3,(H,10,12)
Stored Murcko scaffold
[CH]1NCCNCC1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
41.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
170.252 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.698
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 · 24814729

  • Mitochondrial Fusion

    Dataset #19 · 24814729