Structure of molecule 29376

Molecule card · MolClass #29376

46501264

46501264: 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
46501264Antifungal Pump Inhibitors · compound_name
17504730Mitochondrial Fusion · compound_name
MolClass ID
29376
InChIKey
JMIAZDVHNCCPDM-PFDNRQJHSA-N
Canonical SMILES
COC(=O)C3=COC(C)C4CN5CCC2(C(=O)Nc1ccccc12)C5(CC34)
Standard InChI
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1
Stored Murcko scaffold
O1C=CC2CC3N(CCC43[CH]Nc5ccccc54)CC2C1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
67.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.717
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 46501264

  • Mitochondrial Fusion

    Dataset #19 · 17504730