Molecule card · MolClass #17861

1168567

1168567: 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: 17861
InChIKey: PKJORLIQXDUUID-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)Nc1ccc2OCOc2(c1))Sc5nc3ccccc3c(NCC4CCCO4)n5
Standard InChI: InChI=1S/C24H26N4O4S/c1-2-21(23(29)26-15-9-10-19-20(12-15)32-14-31-19)33-24-27-18-8-4-3-7-17(18)22(28-24)25-13-16-6-5-11-30-16/h3-4,7-10,12,16,21H,2,5-6,11,13-14H2,1H3,(H,26,29)(H,25,27,28)
Stored Murcko scaffold: n1c(nc(NCC2OCCC2)c3ccccc13)SC[CH]Nc4ccc5OCOc5c4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.523; 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.

Auto-fluorescence Prediction
Dataset #13 · 1168567