Molecule card · MolClass #31396

85200977

85200977: 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: 85200977Antifungal Pump Inhibitors · compound_name
MolClass ID: 31396
InChIKey: RABYIHVGOJFWCZ-UWVGGRQHSA-N
Canonical SMILES: CON(C)C(=O)CC1CC(O)CN1(C(=O)OC(C)(C)C)
Standard InChI: InChI=1S/C13H24N2O5/c1-13(2,3)20-12(18)15-8-10(16)6-9(15)7-11(17)14(4)19-5/h9-10,16H,6-8H2,1-5H3/t9-,10-/m0/s1
Stored Murcko scaffold: [N]1CCCC1

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.

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LOPAC 00579#256
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94740-40-6#3354
94740-40-6#7691
443600#9613
3214396#11704
1940#18220
295#18810
596#19106
1330#19819
2376#20824
4452#22796
ZINC31156552#23730
HMDB11173#24219
HMDB11174#24220
844194#29829
22413207#32814

View all molecules with this 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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.217; 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 · 85200977