Structure of molecule 27665

Molecule card · MolClass #27665

14727492

14727492: 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
14727492Antifungal Pump Inhibitors · compound_name
14727492Mitochondrial Fusion · compound_name
MolClass ID
27665
InChIKey
DVJLWRRGZDRSCE-CIAFOILYSA-N
Canonical SMILES
CCC(CC)=NN=Cc1c(O)n(CC)c2cc(ccc12)C=3CCC(=O)NN=3
Standard InChI
InChI=1S/C20H25N5O2/c1-4-14(5-2)22-21-12-16-15-8-7-13(17-9-10-19(26)24-23-17)11-18(15)25(6-3)20(16)27/h7-8,11-12,27H,4-6,9-10H2,1-3H3,(H,24,26)/b21-12+
Stored Murcko scaffold
N=1N[CH]CCC1c2ccc3cc[nH]c3c2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
91.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.479
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 · 14727492

  • Mitochondrial Fusion

    Dataset #19 · 14727492