Molecule card · MolClass #25756

24779276

24779276: 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: 24779276Antifungal Pump Inhibitors · compound_name
MolClass ID: 25756
InChIKey: LUBLJNNKQRFOKK-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)CN2C(=O)NC1NC(=O)NC12
Standard InChI: InChI=1S/C10H17N5O3/c1-3-5(2)11-6(16)4-15-8-7(13-10(15)18)12-9(17)14-8/h5,7-8H,3-4H2,1-2H3,(H,11,16)(H,13,18)(H2,12,14,17)
Stored Murcko scaffold: [N]1[CH]NC2N[CH]NC12

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.

1709590#14750
26671213#25519
845445#35632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.027; 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 · 24779276