Molecule card · MolClass #18445

1277302

1277302: 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: 18445
InChIKey: DJEWNYQUWUHBNZ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)c3c(C1)nc(NC(=O)CCSc2ccccc2)s3)
Standard InChI: InChI=1S/C18H20N2O2S2/c1-18(2)10-13-16(14(21)11-18)24-17(19-13)20-15(22)8-9-23-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,19,20,22)
Stored Murcko scaffold: n1c(sc2[CH]CCCc12)N[CH]CCSc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.894; 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 · 1277302