Structure of molecule 29217

Molecule card · MolClass #29217

24820067

24820067: 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
24820067Antifungal Pump Inhibitors · compound_name
24820067Mitochondrial Fusion · compound_name
MolClass ID
29217
InChIKey
ZCWQWKGQGKOVJR-FPRXEPEVSA-N
Canonical SMILES
CC2NC(=O)N(C)C3NC(=O)N(C)C(c1ccc(cc1)[N+](=O)[O-])C23
Standard InChI
InChI=1S/C15H19N5O4/c1-8-11-12(9-4-6-10(7-5-9)20(23)24)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13H,1-3H3,(H,16,21)(H,17,22)/t8?,11-,12?,13+/m1/s1
Stored Murcko scaffold
[N]1[CH]NCC2C1N[CH][N]C2c3ccccc3

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.

No other molecules currently have this stored scaffold.

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
107.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.343 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.925
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 · 24820067

  • Mitochondrial Fusion

    Dataset #19 · 24820067