Structure of molecule 29035

Molecule card · MolClass #29035

22411835

22411835: 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
22411835Antifungal Pump Inhibitors · compound_name
22411835Mitochondrial Fusion · compound_name
MolClass ID
29035
InChIKey
HAYFKZWSBANPBM-UHFFFAOYSA-N
Canonical SMILES
CCCN2C(=O)N(N)c1ccccc12
Standard InChI
InChI=1S/C10H13N3O/c1-2-7-12-8-5-3-4-6-9(8)13(11)10(12)14/h3-6H,2,7,11H2,1H3
Stored Murcko scaffold
[N]1[CH][N]c2ccccc12

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
49.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
191.23 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.708
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 · 22411835

  • Mitochondrial Fusion

    Dataset #19 · 22411835