Molecule card · MolClass #17694

1954916

1954916: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17694
InChIKey: CHSCOKNTZUPNSA-NFFVHWSESA-N
Canonical SMILES: CCCC(=O)N2c1cc(C)c(C)cc1C(C(C2(C)(C))=S)=C4SC(C(=O)OCC)=C(c3ccccc3)S4
Standard InChI: InChI=1S/C29H31NO3S3/c1-7-12-22(31)30-21-16-18(4)17(3)15-20(21)23(26(34)29(30,5)6)28-35-24(19-13-10-9-11-14-19)25(36-28)27(32)33-8-2/h9-11,13-16H,7-8,12H2,1-6H3/b28-23-
Stored Murcko scaffold: [N]1c2ccccc2C([CH]C1)=C3SC=C(S3)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.761 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.823; 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 · 1954916