Structure of molecule 35396

Molecule card · MolClass #35396

4261375

4261375: 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
4261375Antifungal Pump Inhibitors · compound_name
4261375Mitochondrial Fusion · compound_name
MolClass ID
35396
InChIKey
MCYRPUWJNNPZAT-UHFFFAOYSA-N
Canonical SMILES
CCCCOc1ccc(cc1)NC3=NC(N)=NC2(CCCC2)N3
Standard InChI
InChI=1S/C17H25N5O/c1-2-3-12-23-14-8-6-13(7-9-14)19-16-20-15(18)21-17(22-16)10-4-5-11-17/h6-9H,2-5,10-12H2,1H3,(H4,18,19,20,21,22)
Stored Murcko scaffold
N=1C=NC2(NC1Nc3ccccc3)CCCC2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
84.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.414 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.933
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 · 4261375

  • Mitochondrial Fusion

    Dataset #19 · 4261375