Structure of molecule 28061

Molecule card · MolClass #28061

17504820

17504820: 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
17504820Antifungal Pump Inhibitors · compound_name
17504820Mitochondrial Fusion · compound_name
MolClass ID
28061
InChIKey
XDJPMJSYXXVDJZ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)NC(NC(=O)OCCn2c(C)ncc2[N+](=O)[O-])C(Cl)(Cl)Cl
Standard InChI
InChI=1S/C16H18Cl3N5O4/c1-10-3-5-12(6-4-10)21-14(16(17,18)19)22-15(25)28-8-7-23-11(2)20-9-13(23)24(26)27/h3-6,9,14,21H,7-8H2,1-2H3,(H,22,25)
Stored Murcko scaffold
n1ccn(c1)CCO[CH]NCNc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
111.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
450.705 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.571
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 · 17504820

  • Mitochondrial Fusion

    Dataset #19 · 17504820