Structure of molecule 28896

Molecule card · MolClass #28896

17402094

17402094: 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
17402094Antifungal Pump Inhibitors · compound_name
17402094Mitochondrial Fusion · compound_name
MolClass ID
28896
InChIKey
OISRYUZWHSXJLE-UHFFFAOYSA-N
Canonical SMILES
CCCN(CCC)C(=O)CN3c1ccccc1C2=NC(=O)C=C(C)N23
Standard InChI
InChI=1S/C19H24N4O2/c1-4-10-21(11-5-2)18(25)13-22-16-9-7-6-8-15(16)19-20-17(24)12-14(3)23(19)22/h6-9,12H,4-5,10-11,13H2,1-3H3
Stored Murcko scaffold
N=1[CH]C=CN2Nc3ccccc3C12

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
6
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
56.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
340.42 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.315
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 · 17402094

  • Mitochondrial Fusion

    Dataset #19 · 17402094