Structure of molecule 27138

Molecule card · MolClass #27138

24785005

24785005: 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
24785005Antifungal Pump Inhibitors · compound_name
24785005Mitochondrial Fusion · compound_name
MolClass ID
27138
InChIKey
RDKWTBULQNEFPV-UHFFFAOYSA-N
Canonical SMILES
CC2(C#CC[N+]1(C)(CCCCC1))(CCC3C(O2)c4ccccc4(OC3(C)(C)))
Standard InChI
InChI=1S/C24H34NO2/c1-23(2)20-13-15-24(3,14-10-18-25(4)16-8-5-9-17-25)27-22(20)19-11-6-7-12-21(19)26-23/h6-7,11-12,20,22H,5,8-9,13,15-18H2,1-4H3/q+1
Stored Murcko scaffold
C(#CC1OC2c3ccccc3OCC2CC1)C[NH+]4CCCCC4

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
18.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.533 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.22
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 · 24785005

  • Mitochondrial Fusion

    Dataset #19 · 24785005