Molecule card · MolClass #28616

24779484

24779484: 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: 24779484Antifungal Pump Inhibitors · compound_name
24779484Mitochondrial Fusion · compound_name
MolClass ID: 28616
InChIKey: IOCVDPIUGAZFBI-UHFFFAOYSA-N
Canonical SMILES: Nc2ncnc(NNC(=O)CNC(=O)c1c(F)cccc1Cl)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C13H11ClFN7O4/c14-6-2-1-3-7(15)9(6)13(24)17-4-8(23)20-21-12-10(22(25)26)11(16)18-5-19-12/h1-3,5H,4H2,(H,17,24)(H,20,23)(H3,16,18,19,21)
Stored Murcko scaffold: n1cnc(cc1)NN[CH]CN[CH]c2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.278; 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 · 24779484
Mitochondrial Fusion
Dataset #19 · 24779484