Molecule card · MolClass #34444

49827743

49827743: 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: 49827743Antifungal Pump Inhibitors · compound_name
MolClass ID: 34444
InChIKey: OTVGINPSDQPZSS-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(NC(=O)NN1CCN(C)CC1))[N+](=O)[O-]
Standard InChI: InChI=1S/C13H19N5O4/c1-16-5-7-17(8-6-16)15-13(19)14-11-4-3-10(18(20)21)9-12(11)22-2/h3-4,9H,5-8H2,1-2H3,(H2,14,15,19)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NN2CCNCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.147; 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 · 49827743