Structure of molecule 34477

Molecule card · MolClass #34477

47201610

47201610: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
47201610Antifungal Pump Inhibitors · compound_name
MolClass ID
34477
InChIKey
IBPOYKXQXZSYSI-UHFFFAOYSA-N
Canonical SMILES
O=C(CCCc1ccccc1)Nc2cccc(c2)[N+](=O)[O-]
Standard InChI
InChI=1S/C16H16N2O3/c19-16(11-4-8-13-6-2-1-3-7-13)17-14-9-5-10-15(12-14)18(20)21/h1-3,5-7,9-10,12H,4,8,11H2,(H,17,19)
Stored Murcko scaffold
c1ccc(cc1)N[CH]CCCc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
72.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.435
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 · 47201610