Structure of molecule 34899

Molecule card · MolClass #34899

22405114

22405114: 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
22405114Antifungal Pump Inhibitors · compound_name
22405114Mitochondrial Fusion · compound_name
MolClass ID
34899
InChIKey
SEHCKGOTERBVPZ-UHFFFAOYSA-N
Canonical SMILES
CCN(CC)C=1CCC2CCC(C=C2(C=1))=C(C#N)C#N
Standard InChI
InChI=1S/C17H21N3/c1-3-20(4-2)17-8-7-13-5-6-14(9-15(13)10-17)16(11-18)12-19/h9-10,13H,3-8H2,1-2H3
Stored Murcko scaffold
C=1[CH]CCC2C1C=CCC2

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
3
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
50.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
267.369 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.727
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 · 22405114

  • Mitochondrial Fusion

    Dataset #19 · 22405114