Structure of molecule 28370

Molecule card · MolClass #28370

22412397

22412397: 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
22412397Antifungal Pump Inhibitors · compound_name
22412397Mitochondrial Fusion · compound_name
MolClass ID
28370
InChIKey
ZBZLHYBHPORVTP-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)N=NC=2C(=O)NN3C(C)=CC(C)=NC=23
Standard InChI
InChI=1S/C16H17N5O2/c1-4-23-13-7-5-12(6-8-13)18-19-14-15-17-10(2)9-11(3)21(15)20-16(14)22/h5-9H,4H2,1-3H3,(H,20,22)
Stored Murcko scaffold
N(=NC=1[CH]NN2C=CC=NC12)c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
78.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.537
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 · 22412397

  • Mitochondrial Fusion

    Dataset #19 · 22412397