Structure of molecule 25671

Molecule card · MolClass #25671

17503793

17503793: 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
17503793Antifungal Pump Inhibitors · compound_name
17503793Mitochondrial Fusion · compound_name
MolClass ID
25671
InChIKey
RTYCQFJBUAKOHH-UHFFFAOYSA-N
Canonical SMILES
CCCCNc3c(ccc=2c3(=NC1(CCCCC1)[N+]=2([O-])))[N+](=O)[O-]
Standard InChI
InChI=1S/C16H22N4O3/c1-2-3-11-17-14-13(20(22)23)8-7-12-15(14)18-16(19(12)21)9-5-4-6-10-16/h7-8,17H,2-6,9-11H2,1H3
Stored Murcko scaffold
N1=c2ccccc2=[NH+]C13CCCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
93.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.21
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 · 17503793

  • Mitochondrial Fusion

    Dataset #19 · 17503793