Molecule card · MolClass #15614

1722404

1722404: 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: 15614
InChIKey: IESMKSVZADIOIP-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1ccco1)c2ccc4c(c2)NC(N(CC3CCCO3)C4(=O))SCc5csc6ccc(cc56)Cl
Standard InChI: InChI=1S/C28H24ClN3O4S2/c29-19-6-8-25-23(12-19)18(15-37-25)16-38-28-31-24-11-17(26(33)30-13-20-3-1-9-35-20)5-7-22(24)27(34)32(28)14-21-4-2-10-36-21/h1,3,5-9,11-12,15,21H,2,4,10,13-14,16H2,(H,30,33)
Stored Murcko scaffold: N1=C(SCc2csc3ccccc32)N([CH]c4ccc([CH]NCc5occc5)cc14)CC6OCCC6

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.094 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.539; 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 · 1722404