Molecule card · MolClass #29674

853040

853040: 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: 853040Antifungal Pump Inhibitors · compound_name
MolClass ID: 29674
InChIKey: LFDJDPCURLFNQR-UHFFFAOYSA-N
Canonical SMILES: CCC(C)Nc3nc1c(C(=O)N(C)C(=O)N1(C))n3(Cc2cccc(C)c2)
Standard InChI: InChI=1S/C19H25N5O2/c1-6-13(3)20-18-21-16-15(17(25)23(5)19(26)22(16)4)24(18)11-14-9-7-8-12(2)10-14/h7-10,13H,6,11H2,1-5H3,(H,20,21)
Stored Murcko scaffold: n1cnc2ncn(c2c1)Cc3ccccc3

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.

1974339#15199
14741794#32559
14746361#33003
861461#46641
860866#46735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.373; 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 · 853040