Structure of molecule 34696

Molecule card · MolClass #34696

24791893

24791893: 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
24791893Antifungal Pump Inhibitors · compound_name
24791893Mitochondrial Fusion · compound_name
MolClass ID
34696
InChIKey
IAAAUSNGMMMLMM-UHFFFAOYSA-N
Canonical SMILES
Cc5nn(c1ccc(cc1)[N+](=O)[O-])c6N=C3C(=O)Nc2ccccc2N3C(c4ccc(cc4)OC(F)F)c56
Standard InChI
InChI=1S/C26H18F2N6O4/c1-14-21-22(15-6-12-18(13-7-15)38-26(27)28)32-20-5-3-2-4-19(20)29-25(35)24(32)30-23(21)33(31-14)16-8-10-17(11-9-16)34(36)37/h2-13,22,26H,1H3,(H,29,35)
Stored Murcko scaffold
n1cc2c(N=C3[CH]Nc4ccccc4N3C2c5ccccc5)n1-c6ccccc6

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
114.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
516.457 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.399
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 · 24791893

  • Mitochondrial Fusion

    Dataset #19 · 24791893