Molecule card · MolClass #14693

3122885

3122885: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14693
InChIKey: ZTUZFJLOGZZTPK-UHFFFAOYSA-N
Canonical SMILES: O=C4CC(CSC3Nc1ccsc1C(=O)N3(C2CC2))NC5CCC(CN45)Br
Standard InChI: InChI=1S/C18H13BrN4O2S2/c19-10-1-4-14-20-11(7-15(24)22(14)8-10)9-27-18-21-13-5-6-26-16(13)17(25)23(18)12-2-3-12/h1,4-8,12H,2-3,9H2
Stored Murcko scaffold: N1=C(SCC=2N=C3C=CC=CN3[CH]C2)N([CH]c4sccc14)C5CC5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.023; 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 · 3122885