Molecule card · MolClass #31044

87336295

87336295: 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: 87336295Antifungal Pump Inhibitors · compound_name
MolClass ID: 31044
InChIKey: KVQZXPLPWLCCCJ-OBSQJGKHSA-N
Canonical SMILES: CCC(NC(=O)CCC1OC(CC1(O))N2C=C(C)C(=O)NC2(=O))c3ccccc3
Standard InChI: InChI=1S/C21H27N3O5/c1-3-15(14-7-5-4-6-8-14)22-18(26)10-9-17-16(25)11-19(29-17)24-12-13(2)20(27)23-21(24)28/h4-8,12,15-17,19,25H,3,9-11H2,1-2H3,(H,22,26)(H,23,27,28)/t15?,16-,17+,19+/m0/s1
Stored Murcko scaffold: O1C(N2C=C[CH]N[CH]2)CCC1CC[CH]NCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.227; 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 · 87336295