Structure of molecule 28026

Molecule card · MolClass #28026

24794149

24794149: 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
24794149Antifungal Pump Inhibitors · compound_name
24794149Mitochondrial Fusion · compound_name
MolClass ID
28026
InChIKey
NRWAXYQTCRAKHU-UHFFFAOYSA-N
Canonical SMILES
CC=1Oc4c(C)c(O)ccc4(C(=O)C=1c3nncn3(c2ccccc2))
Standard InChI
InChI=1S/C19H15N3O3/c1-11-15(23)9-8-14-17(24)16(12(2)25-18(11)14)19-21-20-10-22(19)13-6-4-3-5-7-13/h3-10,23H,1-2H3
Stored Murcko scaffold
n1nc(C2=COc3ccccc3[CH]2)n(c1)-c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
77.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.341 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.503
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 · 24794149

  • Mitochondrial Fusion

    Dataset #19 · 24794149