Molecule card · MolClass #18514

1985177

1985177: 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

MolClass ID: 18514
InChIKey: JUYUFPQHYYORJK-UHFFFAOYSA-N
Canonical SMILES: CC4CC(C)CN(CCCNC(=O)C1CCCN(C1)c3nnc(N2CCCC2(=O))s3)C4
Standard InChI: InChI=1S/C22H36N6O2S/c1-16-12-17(2)14-26(13-16)9-5-8-23-20(30)18-6-3-10-27(15-18)21-24-25-22(31-21)28-11-4-7-19(28)29/h16-18H,3-15H2,1-2H3,(H,23,30)
Stored Murcko scaffold: n1nc(sc1N2[CH]CCC2)N3CCCC([CH]NCCCN4CCCCC4)C3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.679; 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.

Auto-fluorescence Prediction
Dataset #13 · 1985177