Structure of molecule 27627

Molecule card · MolClass #27627

24708227

24708227: 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
24708227Antifungal Pump Inhibitors · compound_name
24708227Mitochondrial Fusion · compound_name
MolClass ID
27627
InChIKey
OPRFOVGATCTVOC-IUCAKERBSA-N
Canonical SMILES
NC(CO)c1nnc(o1)C(CC(=O)O)NC(=O)C2CCNCC2
Standard InChI
InChI=1S/C13H21N5O5/c14-8(6-19)12-17-18-13(23-12)9(5-10(20)21)16-11(22)7-1-3-15-4-2-7/h7-9,15,19H,1-6,14H2,(H,16,22)(H,20,21)/t8-,9-/m0/s1
Stored Murcko scaffold
n1nc(oc1)CN[CH]C2CCNCC2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
163.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.664
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 · 24708227

  • Mitochondrial Fusion

    Dataset #19 · 24708227