Structure of molecule 27855

Molecule card · MolClass #27855

865679

865679: 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
865679Antifungal Pump Inhibitors · compound_name
865679Mitochondrial Fusion · compound_name
MolClass ID
27855
InChIKey
BFMZDHYCAYZMNW-IZCOPSDLSA-N
Canonical SMILES
Cc5cc(cc4c5(NC(=O)C34(NC(CCSC)C2C(=O)N(C1CCCC1)C(=O)C23)))Cl
Standard InChI
InChI=1S/C22H26ClN3O3S/c1-11-9-12(23)10-14-18(11)24-21(29)22(14)17-16(15(25-22)7-8-30-2)19(27)26(20(17)28)13-5-3-4-6-13/h9-10,13,15-17,25H,3-8H2,1-2H3,(H,24,29)/t15?,16-,17+,22?/m1/s1
Stored Murcko scaffold
c1ccc2c(c1)N[CH]C32NCC4[CH]N([CH]C43)C5CCCC5

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
6
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
103.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
447.98 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.665
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 · 865679

  • Mitochondrial Fusion

    Dataset #19 · 865679