Molecule card · MolClass #80452

HTS 03942

HTS 03942: 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: HTS 03942Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80452
InChIKey: UIRLGQJIMNWMFZ-WLHGVMLRSA-N
Canonical SMILES: CCCc1cnc(nc1)N2CCN(CC2)CC(=O)N(C3CCCCC3)c4ccccc4.OC(=O)C=CC(=O)O
Standard InChI: InChI=1S/C25H35N5O.C4H4O4/c1-2-9-21-18-26-25(27-19-21)29-16-14-28(15-17-29)20-24(31)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23;5-3(6)1-2-4(7)8/h3,5-6,10-11,18-19,23H,2,4,7-9,12-17,20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Stored Murcko scaffold: n1cccnc1N2CCN(C[CH]N(c3ccccc3)C4CCCCC4)CC2

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.

CCCc1cnc(N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)nc1.O=C(O)C=CC(=O)O#150803

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.98; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 03942