Structure of molecule 28900

Molecule card · MolClass #28900

17515266

17515266: 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
17515266Antifungal Pump Inhibitors · compound_name
17515266Mitochondrial Fusion · compound_name
MolClass ID
28900
InChIKey
YSNHODWZYKZGHE-KGENOOAVSA-N
Canonical SMILES
CN1CCN(CC1)N=Cc3nc(c2ccccc2Cl)n4ccccc34
Standard InChI
InChI=1S/C19H20ClN5/c1-23-10-12-24(13-11-23)21-14-17-18-8-4-5-9-25(18)19(22-17)15-6-2-3-7-16(15)20/h2-9,14H,10-13H2,1H3/b21-14+
Stored Murcko scaffold
N(=Cc1nc(-c2ccccc2)n3ccccc13)N4CCNCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
36.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.849 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.614
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 · 17515266

  • Mitochondrial Fusion

    Dataset #19 · 17515266