Structure of molecule 30708

Molecule card · MolClass #30708

843768

843768: 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
843768Antifungal Pump Inhibitors · compound_name
843768Mitochondrial Fusion · compound_name
MolClass ID
30708
InChIKey
LATQZYGIAROYHX-UHFFFAOYSA-N
Canonical SMILES
COc1cc(ccc1(O))C4N2CC3(C)(CN4(CC(C)(C2)C3))
Standard InChI
InChI=1S/C17H24N2O2/c1-16-7-17(2)10-18(8-16)15(19(9-16)11-17)12-4-5-13(20)14(6-12)21-3/h4-6,15,20H,7-11H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C2N3CC4CN2CC(C3)C4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
35.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.385 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.089
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 · 843768

  • Mitochondrial Fusion

    Dataset #19 · 843768