Structure of molecule 29348

Molecule card · MolClass #29348

17513663

17513663: 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
17513663Antifungal Pump Inhibitors · compound_name
17513663Mitochondrial Fusion · compound_name
MolClass ID
29348
InChIKey
PMOQUPQTGPGSGF-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C=3CC2(CC(=O)N(c1cc(C)cc(C)c1)C2(=O))N(N=3)C(C)=O
Standard InChI
InChI=1S/C19H21N3O5/c1-5-27-17(25)15-9-19(22(20-15)13(4)23)10-16(24)21(18(19)26)14-7-11(2)6-12(3)8-14/h6-8H,5,9-10H2,1-4H3
Stored Murcko scaffold
N=1[N]C2([CH]N([CH]C2)c3ccccc3)CC1

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
96.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.425
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 · 17513663

  • Mitochondrial Fusion

    Dataset #19 · 17513663