Structure of molecule 26574

Molecule card · MolClass #26574

17512868

17512868: 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
17512868Antifungal Pump Inhibitors · compound_name
17512868Mitochondrial Fusion · compound_name
MolClass ID
26574
InChIKey
RGABPWWTSWRCKN-UHFFFAOYSA-N
Canonical SMILES
CC12(CCCCC2(N(O)C(=O)C(=O)N1(O)))
Standard InChI
InChI=1S/C9H14N2O4/c1-9-5-3-2-4-6(9)10(14)7(12)8(13)11(9)15/h6,14-15H,2-5H2,1H3
Stored Murcko scaffold
[N]1[CH][CH][N]C2CCCCC12

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
81.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
214.219 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.165
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 · 17512868

  • Mitochondrial Fusion

    Dataset #19 · 17512868