Molecule card · MolClass #16527

2066725

2066725: 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: 16527
InChIKey: QBXJLCXFEFPUMG-UHFFFAOYSA-N
Canonical SMILES: CCC4CCCCN4(C(=O)CSC3NC1CCSC1C(=O)N3(c2ccccc2))
Standard InChI: InChI=1S/C21H25N3O2S2/c1-2-15-8-6-7-12-23(15)18(25)14-28-21-22-17-11-13-27-19(17)20(26)24(21)16-9-4-3-5-10-16/h3-5,9-10,15H,2,6-8,11-14H2,1H3
Stored Murcko scaffold: N1=C(SC[CH]N2CCCCC2)N([CH]C=3SCCC13)c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.799; 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 · 2066725