Molecule card · MolClass #16800

3122960

3122960: 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: 16800
InChIKey: WNMFXHNFBDSUMY-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)CN(C1)C(=O)CN4C(=O)N(CCCC(=O)NCc2ccco2)C(=O)c3c4(ccs3)
Standard InChI: InChI=1S/C24H30N4O5S/c1-16-11-17(2)14-26(13-16)21(30)15-28-19-7-10-34-22(19)23(31)27(24(28)32)8-3-6-20(29)25-12-18-5-4-9-33-18/h4-5,7,9-10,16-17H,3,6,8,11-15H2,1-2H3,(H,25,29)
Stored Murcko scaffold: o1cccc1CN[CH]CCCN2[CH]c3sccc3N([CH]2)C[CH]N4CCCCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.098; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3122960