Structure of molecule 26542

Molecule card · MolClass #26542

17514601

17514601: 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
17514601Antifungal Pump Inhibitors · compound_name
17514601Mitochondrial Fusion · compound_name
MolClass ID
26542
InChIKey
VBADXWNYRPZYSR-GIJQJNRQSA-N
Canonical SMILES
Cc1ccc(cc1)C=NN3C(=O)C(=Nn2cnnc23)C(C)(C)C
Standard InChI
InChI=1S/C16H18N6O/c1-11-5-7-12(8-6-11)9-18-22-14(23)13(16(2,3)4)20-21-10-17-19-15(21)22/h5-10H,1-4H3/b18-9+
Stored Murcko scaffold
n1nc2n(N=C[CH]N2N=Cc3ccccc3)c1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
75.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.771
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 · 17514601

  • Mitochondrial Fusion

    Dataset #19 · 17514601