Structure of molecule 29930

Molecule card · MolClass #29930

24816579

24816579: 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
24816579Antifungal Pump Inhibitors · compound_name
24816579Mitochondrial Fusion · compound_name
MolClass ID
29930
InChIKey
MCMGEFIWNQJGNS-UHFFFAOYSA-N
Canonical SMILES
CC(C)c4ccc(C)cc4(OCc2n[n+](CC(=O)c1ccc(cc1)OC(F)F)c3CCCCCn23)
Standard InChI
InChI=1S/C27H32F2N3O3/c1-18(2)22-13-8-19(3)15-24(22)34-17-25-30-32(26-7-5-4-6-14-31(25)26)16-23(33)20-9-11-21(12-10-20)35-27(28)29/h8-13,15,18,27H,4-7,14,16-17H2,1-3H3/q+1
Stored Murcko scaffold
n1c(n2c([n+]1C[CH]c3ccccc3)CCCCC2)COc4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
57.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.559 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.513
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 · 24816579

  • Mitochondrial Fusion

    Dataset #19 · 24816579