Molecule card · MolClass #16555

3119476

3119476: 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: 16555
InChIKey: IZCTYUBKGWZCAB-UHFFFAOYSA-N
Canonical SMILES: CCCN1CCN(CC1)C(=O)CN2CNc3c(C2(=O))c(c(C)s3)S(=O)(=O)N4CCC(C)CC4
Standard InChI: InChI=1S/C22H33N5O4S2/c1-4-7-24-10-12-25(13-11-24)18(28)14-26-15-23-21-19(22(26)29)20(17(3)32-21)33(30,31)27-8-5-16(2)6-9-27/h15-16H,4-14H2,1-3H3
Stored Murcko scaffold: N1=CN([CH]c2c1scc2SN3CCCCC3)C[CH]N4CCNCC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.776; 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 · 3119476