Structure of molecule 29066

Molecule card · MolClass #29066

14730545

14730545: 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
14730545Antifungal Pump Inhibitors · compound_name
14730545Mitochondrial Fusion · compound_name
MolClass ID
29066
InChIKey
ACLLCHYLCMXCEE-UHFFFAOYSA-N
Canonical SMILES
CC(C)CC1C(C#N)=C(NC(C)=C1(C(C)=O))SCC(N)=O
Standard InChI
InChI=1S/C15H21N3O2S/c1-8(2)5-11-12(6-16)15(21-7-13(17)20)18-9(3)14(11)10(4)19/h8,11,18H,5,7H2,1-4H3,(H2,17,20)
Stored Murcko scaffold
C1=CCC=CN1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
121.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.021
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 · 14730545

  • Mitochondrial Fusion

    Dataset #19 · 14730545