Structure of molecule 29034

Molecule card · MolClass #29034

24802100

24802100: 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
24802100Antifungal Pump Inhibitors · compound_name
24802100Mitochondrial Fusion · compound_name
MolClass ID
29034
InChIKey
VBCHUGNMPRAFCZ-UHFFFAOYSA-N
Canonical SMILES
Oc1nc3ccccc3(c(O)c1c2ccccc2[N+](=O)[O-])
Standard InChI
InChI=1S/C15H10N2O4/c18-14-9-5-1-3-7-11(9)16-15(19)13(14)10-6-2-4-8-12(10)17(20)21/h1-8H,(H2,16,18,19)
Stored Murcko scaffold
n1cc(cc2ccccc12)-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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
96.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.251 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.873
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 · 24802100

  • Mitochondrial Fusion

    Dataset #19 · 24802100