Molecule card · MolClass #31080

49714200

49714200: 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: 49714200Antifungal Pump Inhibitors · compound_name
MolClass ID: 31080
InChIKey: YKHHHUUETAGNKW-UHFFFAOYSA-N
Canonical SMILES: Cc3nccn3(CCCNC(=O)c2nc(Cn1cc(cn1)[N+](=O)[O-])no2)
Standard InChI: InChI=1S/C14H16N8O4/c1-10-15-4-6-20(10)5-2-3-16-13(23)14-18-12(19-26-14)9-21-8-11(7-17-21)22(24)25/h4,6-8H,2-3,5,9H2,1H3,(H,16,23)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]c2nc(no2)Cn3nccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.781; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49714200