Molecule card · MolClass #32483

87336313

87336313: 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: 87336313Antifungal Pump Inhibitors · compound_name
MolClass ID: 32483
InChIKey: XHEHMIFTTSKFOO-IKGPEZKQSA-N
Canonical SMILES: CN5C(=O)c4c(ncn4(CC(=O)NCC1OC(C(O)C1(O))n3cnc2c(N)ncnc23))N(C)C5(=O)
Standard InChI: InChI=1S/C19H22N10O6/c1-26-16-11(17(33)27(2)19(26)34)28(6-25-16)4-9(30)21-3-8-12(31)13(32)18(35-8)29-7-24-10-14(20)22-5-23-15(10)29/h5-8,12-13,18,31-32H,3-4H2,1-2H3,(H,21,30)(H2,20,22,23)/t8-,12-,13-,18-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC(CN[CH]Cn4cnc5ncncc54)CC3)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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.899; 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 · 87336313