Structure of molecule 31942

Molecule card · MolClass #31942

14728908

14728908: 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
14728908Antifungal Pump Inhibitors · compound_name
14728908Mitochondrial Fusion · compound_name
MolClass ID
31942
InChIKey
PDILDFQNPVWBON-IHRRRGAJSA-N
Canonical SMILES
NC(=O)C2CCCNc1c(cc(cc1I)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N2
Standard InChI
InChI=1S/C20H25IN6O9/c21-11-7-9(27(35)36)6-10-16(11)23-5-1-2-12(17(22)31)24-20(34)14(8-28)26-19(33)13(25-18(10)32)3-4-15(29)30/h6-7,12-14,23,28H,1-5,8H2,(H2,22,31)(H,24,34)(H,25,32)(H,26,33)(H,29,30)/t12-,13-,14-/m0/s1
Stored Murcko scaffold
c1ccc2NCCCCN[CH]CN[CH]CN[CH]c2c1

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
243.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
620.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.751
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 · 14728908

  • Mitochondrial Fusion

    Dataset #19 · 14728908