Structure of molecule 34699

Molecule card · MolClass #34699

24791878

24791878: 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
24791878Antifungal Pump Inhibitors · compound_name
24791878Mitochondrial Fusion · compound_name
MolClass ID
34699
InChIKey
VHHIKDBIOJWYMH-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)C5c6c(C)nn(c2ccc(cc2)[N+](=O)[O-])c6(N=C4C(=O)Nc3ccccc3N45)
Standard InChI
InChI=1S/C26H20N6O4/c1-15-22-23(16-6-5-7-19(14-16)36-2)30-21-9-4-3-8-20(21)27-26(33)25(30)28-24(22)31(29-15)17-10-12-18(13-11-17)32(34)35/h3-14,23H,1-2H3,(H,27,33)
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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
114.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
480.476 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.685
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 · 24791878

  • Mitochondrial Fusion

    Dataset #19 · 24791878