Structure of molecule 29601

Molecule card · MolClass #29601

17408795

17408795: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
17408795Antifungal Pump Inhibitors · compound_name
17408795Mitochondrial Fusion · compound_name
MolClass ID
29601
InChIKey
SFGRDGYJWBYRHV-QGOAFFKASA-N
Canonical SMILES
CCOc1ccc(cc1)NN=C2C(=O)NN3C(=O)C=C(C)N=C23
Standard InChI
InChI=1S/C15H15N5O3/c1-3-23-11-6-4-10(5-7-11)17-18-13-14-16-9(2)8-12(21)20(14)19-15(13)22/h4-8,17H,3H2,1-2H3,(H,19,22)/b18-13+
Stored Murcko scaffold
N=1C=C[CH]N2N[CH]C(=NNc3ccccc3)C12

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
95.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.312 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.064
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 · 17408795

  • Mitochondrial Fusion

    Dataset #19 · 17408795