Structure of molecule 30242

Molecule card · MolClass #30242

24815483

24815483: 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
24815483Antifungal Pump Inhibitors · compound_name
24815483Mitochondrial Fusion · compound_name
MolClass ID
30242
InChIKey
RVIGBXINDVKHRC-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)C4CC(=O)Nc3c4(c(O)nc2ncnn23)
Standard InChI
InChI=1S/C16H15N5O4/c1-24-8-3-4-11(25-2)9(5-8)10-6-12(22)19-14-13(10)15(23)20-16-17-7-18-21(14)16/h3-5,7,10H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)
Stored Murcko scaffold
n1cnn2c1ncc3c2N[CH]CC3c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
110.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.322 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.982
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 · 24815483

  • Mitochondrial Fusion

    Dataset #19 · 24815483