Structure of molecule 27005

Molecule card · MolClass #27005

14718679

14718679: 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
14718679Antifungal Pump Inhibitors · compound_name
14718679Mitochondrial Fusion · compound_name
MolClass ID
27005
InChIKey
HIELYQCVXPTFRN-UHFFFAOYSA-N
Canonical SMILES
c1ccc3c(c1)CC2(CCCC2)n4c(nnc34)c5ccc(o5)Br
Standard InChI
InChI=1S/C18H16BrN3O/c19-15-8-7-14(23-15)17-21-20-16-13-6-2-1-5-12(13)11-18(22(16)17)9-3-4-10-18/h1-2,5-8H,3-4,9-11H2
Stored Murcko scaffold
n1nc2-c3ccccc3CC4(n2c1-c5occc5)CCCC4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
43.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.243 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.454
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 · 14718679

  • Mitochondrial Fusion

    Dataset #19 · 14718679