Structure of molecule 34979

Molecule card · MolClass #34979

17512998

17512998: 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
17512998Antifungal Pump Inhibitors · compound_name
17512998Mitochondrial Fusion · compound_name
MolClass ID
34979
InChIKey
BONOZTUZIIWFQU-UHFFFAOYSA-N
Canonical SMILES
O=C(C[n+]3cc(c1ccc(c(c1)Cl)Cl)n2CCCc23)N6c4ccccc4Sc5ccccc56
Standard InChI
InChI=1S/C26H20Cl2N3OS/c27-18-12-11-17(14-19(18)28)22-15-29(25-10-5-13-30(22)25)16-26(32)31-20-6-1-3-8-23(20)33-24-9-4-2-7-21(24)31/h1-4,6-9,11-12,14-15H,5,10,13,16H2/q+1
Stored Murcko scaffold
S1c2ccccc2N([CH]C[n+]3cc(-c4ccccc4)n5c3CCC5)c6ccccc16

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
54.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
493.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.908
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 · 17512998

  • Mitochondrial Fusion

    Dataset #19 · 17512998