Molecule card · MolClass #15772

1330468

1330468: 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: 15772
InChIKey: ZDLBOEFLSKKESG-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCc3c(C1)sc(NC(=O)C2CCCO2)c3(C(N)=O)
Standard InChI: InChI=1S/C18H26N2O3S/c1-18(2,3)10-6-7-11-13(9-10)24-17(14(11)15(19)21)20-16(22)12-5-4-8-23-12/h10,12H,4-9H2,1-3H3,(H2,19,21)(H,20,22)
Stored Murcko scaffold: O1CCCC1[CH]Nc2sc3c(c2)CCCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.475; 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 · 1330468