Molecule card · MolClass #30296

85272453

85272453: 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: 85272453Antifungal Pump Inhibitors · compound_name
MolClass ID: 30296
InChIKey: DDWVUXNRCJBDRK-UHFFFAOYSA-N
Canonical SMILES: CSc3nc(N)nc2c3(ncn2(CC(=O)NCCNc1ccc(cn1)[N+](=O)[O-]))
Standard InChI: InChI=1S/C15H17N9O3S/c1-28-14-12-13(21-15(16)22-14)23(8-20-12)7-11(25)18-5-4-17-10-3-2-9(6-19-10)24(26)27/h2-3,6,8H,4-5,7H2,1H3,(H,17,19)(H,18,25)(H2,16,21,22)
Stored Murcko scaffold: n1cnc2c(ncn2C[CH]NCCNc3ncccc3)c1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.796; 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 · 85272453