Structure of molecule 25779

Molecule card · MolClass #25779

14741974

14741974: 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
14741974Antifungal Pump Inhibitors · compound_name
14741974Mitochondrial Fusion · compound_name
MolClass ID
25779
InChIKey
IABMISNOPMLJAR-UHFFFAOYSA-N
Canonical SMILES
N#Cc1c(N)nc3c(c1(N))C(=N)SC=4NC(=O)CC(c2ccccc2Cl)C3=4
Standard InChI
InChI=1S/C18H13ClN6OS/c19-10-4-2-1-3-7(10)8-5-11(26)24-18-12(8)15-13(17(23)27-18)14(21)9(6-20)16(22)25-15/h1-4,8,23H,5H2,(H,24,26)(H4,21,22,25)
Stored Murcko scaffold
n1cccc2[CH]SC=3N[CH]CC(c4ccccc4)C3c12

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
166.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.855 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.497
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 · 14741974

  • Mitochondrial Fusion

    Dataset #19 · 14741974