Molecule card · MolClass #18063

1164370

1164370: 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: 18063
InChIKey: CKYIANUSVQDTEG-UHFFFAOYSA-N
Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c2ccc4c(c2)NC(N(Cc3ccco3)C4(=O))SCC(=O)Nc5nccs5
Standard InChI: InChI=1S/C25H24N6O5S2/c26-21(33)15-5-8-30(9-6-15)22(34)16-3-4-18-19(12-16)28-25(31(23(18)35)13-17-2-1-10-36-17)38-14-20(32)29-24-27-7-11-37-24/h1-4,7,10-12,15H,5-6,8-9,13-14H2,(H2,26,33)(H,27,29,32)
Stored Murcko scaffold: n1ccsc1N[CH]CSC2=Nc3cc(ccc3[CH]N2Cc4occc4)[CH]N5CCCCC5

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: 9; 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: 189.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.229; 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 · 1164370