Molecule card · MolClass #16240

1985263

1985263: 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: 16240
InChIKey: IBIINVDNUSMUBN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1c(ccs1)N3C(=O)Cn4cccc4(C3(C(=O)NC2CCC(C)CC2))
Standard InChI: InChI=1S/C21H25N3O4S/c1-13-5-7-14(8-6-13)22-20(26)18-15-4-3-10-23(15)12-17(25)24(18)16-9-11-29-19(16)21(27)28-2/h3-4,9-11,13-14,18H,5-8,12H2,1-2H3,(H,22,26)
Stored Murcko scaffold: s1ccc(c1)N2[CH]Cn3cccc3C2[CH]NC4CCCCC4

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: 6; 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: 108.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.128; 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 · 1985263