Structure of molecule 27608

Molecule card · MolClass #27608

846430

846430: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
846430Antifungal Pump Inhibitors · compound_name
846430Mitochondrial Fusion · compound_name
MolClass ID
27608
InChIKey
QDBBFORVWWODCU-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(C1NCCC2(O)(CCCCC12))c(OC)c3(OC)
Standard InChI
InChI=1S/C18H27NO4/c1-21-14-8-7-12(16(22-2)17(14)23-3)15-13-6-4-5-9-18(13,20)10-11-19-15/h7-8,13,15,19-20H,4-6,9-11H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C2NCCC3CCCCC23

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
59.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.249
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 · 846430

  • Mitochondrial Fusion

    Dataset #19 · 846430