Structure of molecule 27065

Molecule card · MolClass #27065

4258069

4258069: 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
4258069Antifungal Pump Inhibitors · compound_name
4258069Mitochondrial Fusion · compound_name
MolClass ID
27065
InChIKey
QNPRMDFYTBDCCP-UHFFFAOYSA-N
Canonical SMILES
CC(C)NC1=NC(=O)N2CCN(C(C)C)C2(=N1)
Standard InChI
InChI=1S/C11H19N5O/c1-7(2)12-9-13-10-15(8(3)4)5-6-16(10)11(17)14-9/h7-8H,5-6H2,1-4H3,(H,12,14,17)
Stored Murcko scaffold
N1=CN=C2NCCN2[CH]1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
60.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
237.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.332
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 · 4258069

  • Mitochondrial Fusion

    Dataset #19 · 4258069