Structure of molecule 28409

Molecule card · MolClass #28409

4254995

4254995: 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
4254995Antifungal Pump Inhibitors · compound_name
4254995Mitochondrial Fusion · compound_name
MolClass ID
28409
InChIKey
MRBZZHQPHWESIY-LCYFTJDESA-N
Canonical SMILES
C=CCOc3ccccc3(C=C2C(=O)N1N=C(C)C(=O)N=C1S2)
Standard InChI
InChI=1S/C16H13N3O3S/c1-3-8-22-12-7-5-4-6-11(12)9-13-15(21)19-16(23-13)17-14(20)10(2)18-19/h3-7,9H,1,8H2,2H3/b13-9-
Stored Murcko scaffold
N=1[CH]C=NN2[CH]C(SC12)=Cc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
96.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.359 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.713
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 · 4254995

  • Mitochondrial Fusion

    Dataset #19 · 4254995