Structure of molecule 31657

Molecule card · MolClass #31657

855585

855585: 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
855585Antifungal Pump Inhibitors · compound_name
855585Mitochondrial Fusion · compound_name
MolClass ID
31657
InChIKey
RZZPDXZPRHQOCG-OJAKKHQRSA-M
Canonical SMILES
C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1(O))N2C=CC(N)=NC2(=O)
Standard InChI
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1
Stored Murcko scaffold
N1=CC=CN([CH]1)C2OCCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
235.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
487.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
-4.899
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 · 855585

  • Mitochondrial Fusion

    Dataset #19 · 855585