Structure of molecule 30765

Molecule card · MolClass #30765

14729343

14729343: 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
14729343Antifungal Pump Inhibitors · compound_name
14729343Mitochondrial Fusion · compound_name
MolClass ID
30765
InChIKey
RFFDZWYVIMUFAR-OQKWZONESA-N
Canonical SMILES
CN3C(=O)N(C)C4(NN5C(=O)C(=Cc1ccccc1(F))SC5(=NC34(c2ccccc2)))(c6ccccc6)
Standard InChI
InChI=1S/C27H22FN5O2S/c1-31-25(35)32(2)27(20-14-7-4-8-15-20)26(31,19-12-5-3-6-13-19)29-24-33(30-27)23(34)22(36-24)17-18-11-9-10-16-21(18)28/h3-17,30H,1-2H3/b22-17+
Stored Murcko scaffold
[N]1[CH][N]C2(NN3[CH]C(SC3=NC12c4ccccc4)=Cc5ccccc5)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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
93.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
499.561 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.812
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 · 14729343

  • Mitochondrial Fusion

    Dataset #19 · 14729343