Structure of molecule 25614

Molecule card · MolClass #25614

858030

858030: 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
858030Antifungal Pump Inhibitors · compound_name
858030Mitochondrial Fusion · compound_name
MolClass ID
25614
InChIKey
GGJKFZVMDVVRRE-FQSHHYAASA-N
Canonical SMILES
COC(C)(C)C23(CC(O)(ON3(C1CCCCC1N2(O)))C(C)C)
Standard InChI
InChI=1S/C16H30N2O4/c1-11(2)15(19)10-16(14(3,4)21-5)17(20)12-8-6-7-9-13(12)18(16)22-15/h11-13,19-20H,6-10H2,1-5H3/t12?,13-,15?,16-/m0/s1
Stored Murcko scaffold
O1N2C(NC3CCCCC23)CC1

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
65.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.361
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 · 858030

  • Mitochondrial Fusion

    Dataset #19 · 858030