Structure of molecule 28530

Molecule card · MolClass #28530

14740656

14740656: 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
14740656Antifungal Pump Inhibitors · compound_name
14740656Mitochondrial Fusion · compound_name
MolClass ID
28530
InChIKey
PPGJRHGXTKDCPC-RQZCQDPDSA-N
Canonical SMILES
CC1CC=2CCCC(C)(C)C=2(CC1(C=NNC(N)=S))
Standard InChI
InChI=1S/C15H25N3S/c1-10-7-11-5-4-6-15(2,3)13(11)8-12(10)9-17-18-14(16)19/h9-10,12H,4-8H2,1-3H3,(H3,16,18,19)/b17-9+
Stored Murcko scaffold
C12=C(CCCC1)CCCC2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
82.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.484
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 · 14740656

  • Mitochondrial Fusion

    Dataset #19 · 14740656