Structure of molecule 27968

Molecule card · MolClass #27968

24813809

24813809: 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
24813809Antifungal Pump Inhibitors · compound_name
24813809Mitochondrial Fusion · compound_name
MolClass ID
27968
InChIKey
DTZWKYVREFMAJA-UHFFFAOYSA-N
Canonical SMILES
CC2=CC(C)C3(CO)(COC(c1ccc(O)cc1)C2C3(C))
Standard InChI
InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3
Stored Murcko scaffold
O1CC2CC=CC(C2)C1c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
49.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.382 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.931
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 · 24813809

  • Mitochondrial Fusion

    Dataset #19 · 24813809