Structure of molecule 29929

Molecule card · MolClass #29929

14743449

14743449: 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
14743449Antifungal Pump Inhibitors · compound_name
14743449Mitochondrial Fusion · compound_name
MolClass ID
29929
InChIKey
OYDCHMZVJGLEJZ-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCn1cc[n+](c1)C=3C(=O)c4ccccc4(C(=O)C=3([N-]S(=O)(=O)c2ccccc2))
Standard InChI
InChI=1S/C24H23N3O4S/c1-17(2)12-13-26-14-15-27(16-26)22-21(25-32(30,31)18-8-4-3-5-9-18)23(28)19-10-6-7-11-20(19)24(22)29/h3-11,14-17H,12-13H2,1-2H3
Stored Murcko scaffold
[N-](Sc1ccccc1)c2cc3ccccc3cc2-[n+]4cc[nH]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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
85.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.524 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.409
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 · 14743449

  • Mitochondrial Fusion

    Dataset #19 · 14743449