Structure of molecule 27546

Molecule card · MolClass #27546

865942

865942: 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
865942Antifungal Pump Inhibitors · compound_name
865942Mitochondrial Fusion · compound_name
MolClass ID
27546
InChIKey
DQMIBJDNMXJXIA-UHFFFAOYSA-N
Canonical SMILES
Cc4nc5nc(O)c3c(N=C1CC(C)(C)CC(O)=C1C3(c2ccccc2))n5(n4)
Standard InChI
InChI=1S/C21H21N5O2/c1-11-22-20-24-19(28)17-15(12-7-5-4-6-8-12)16-13(23-18(17)26(20)25-11)9-21(2,3)10-14(16)27/h4-8,15,27H,9-10H2,1-3H3,(H,22,24,25,28)
Stored Murcko scaffold
n1cnn2c1ncc3c2N=C4C(=CCCC4)C3c5ccccc5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
95.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.425 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.568
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 · 865942

  • Mitochondrial Fusion

    Dataset #19 · 865942