Molecule card · MolClass #15868

3120231

3120231: 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: 15868
InChIKey: IVKJTUAJUGKLBT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c3c(C)c2C(=O)N4CCCCC4(Nc2s3)
Standard InChI: InChI=1S/C20H26N4O4S/c1-3-28-20(27)23-10-7-13(8-11-23)21-17(25)16-12(2)15-18(29-16)22-14-6-4-5-9-24(14)19(15)26/h13H,3-11H2,1-2H3,(H,21,25)
Stored Murcko scaffold: N=1c2sc([CH]NC3CC[N]CC3)cc2[CH]N4C1CCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.145; 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 · 3120231