Structure of molecule 28686

Molecule card · MolClass #28686

17408252

17408252: 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
17408252Antifungal Pump Inhibitors · compound_name
17408252Mitochondrial Fusion · compound_name
MolClass ID
28686
InChIKey
OTOSKRCCTZNWFH-UHFFFAOYSA-N
Canonical SMILES
CC4(C)(C1(CN3CC4(CN(C1)C23(CCCC2))([N+](=O)[O-]))[N+](=O)[O-])
Standard InChI
InChI=1S/C14H22N4O4/c1-11(2)12(17(19)20)7-15-9-13(11,18(21)22)10-16(8-12)14(15)5-3-4-6-14/h3-10H2,1-2H3
Stored Murcko scaffold
N12CC3CN(CC(C1)C3)C24CCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
92.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.25
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 · 17408252

  • Mitochondrial Fusion

    Dataset #19 · 17408252