Molecule card · MolClass #17824

1988107

1988107: 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: 17824
InChIKey: XOOOVTUFYNLBEU-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c2ccc4c(c2)OC(=O)N4(CC(=O)NCCc3ccccc3)
Standard InChI: InChI=1S/C24H29N3O5S/c1-17-12-18(2)15-26(14-17)33(30,31)20-8-9-21-22(13-20)32-24(29)27(21)16-23(28)25-11-10-19-6-4-3-5-7-19/h3-9,13,17-18H,10-12,14-16H2,1-2H3,(H,25,28)
Stored Murcko scaffold: O1[CH]N(c2ccc(SN3CCCCC3)cc12)C[CH]NCCc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.525; 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 · 1988107