Structure of molecule 28651

Molecule card · MolClass #28651

7976777

7976777: 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
7976777Antifungal Pump Inhibitors · compound_name
7976777Mitochondrial Fusion · compound_name
MolClass ID
28651
InChIKey
NHFIAAAMCYVRIW-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)OC)C2CC(=NCCS2)C3=C(O)C=C(C)OC3(=O)
Standard InChI
InChI=1S/C19H21NO5S/c1-11-8-15(21)18(19(22)25-11)14-10-17(26-7-6-20-14)13-5-4-12(23-2)9-16(13)24-3/h4-5,8-9,17,21H,6-7,10H2,1-3H3
Stored Murcko scaffold
N1=C(C=2[CH]OC=CC2)CC(SCC1)c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
102.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.441 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.377
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 · 7976777

  • Mitochondrial Fusion

    Dataset #19 · 7976777