Structure of molecule 25529

Molecule card · MolClass #25529

24810874

24810874: 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
24810874Antifungal Pump Inhibitors · compound_name
24810874Mitochondrial Fusion · compound_name
MolClass ID
25529
InChIKey
BDKVHGIIDKMPBK-RYUDHWBXSA-O
Canonical SMILES
C=CCC1C=C(C)CC(CC=C)[N+]1
Standard InChI
InChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/p+1/t11-,12-/m0/s1
Stored Murcko scaffold
C1=CC[NH2+]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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
16.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
178.294 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.654
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 · 24810874

  • Mitochondrial Fusion

    Dataset #19 · 24810874