Molecule card · MolClass #31209

24828916

24828916: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24828916Antifungal Pump Inhibitors · compound_name
MolClass ID: 31209
InChIKey: OVNOHJNMSCYNTD-UHFFFAOYSA-N
Canonical SMILES: Cc2cc1ccccn1c2C(=O)c3ccc(NN)c(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H14N4O3/c1-10-8-12-4-2-3-7-19(12)15(10)16(21)11-5-6-13(18-17)14(9-11)20(22)23/h2-9,18H,17H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccc3ccccn32

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.

49676707#34348
CCCS(=O)(=O)c1c2n(C=CC=C2N)c(C(=O)c2ccc(OC)cc2)c1S(=O)(=O)CCC#151031

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.794; 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 · 24828916