Molecule card · MolClass #15985

1275106

1275106: 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: 15985
InChIKey: CLFPRZOATXGXKO-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC4Nc1ccccc1C(=O)N4(CC2CCC(CC2)C(=O)NCC3CCCO3))NCc5ccco5
Standard InChI: InChI=1S/C28H34N4O5S/c33-25(29-15-21-5-3-13-36-21)18-38-28-31-24-8-2-1-7-23(24)27(35)32(28)17-19-9-11-20(12-10-19)26(34)30-16-22-6-4-14-37-22/h1-3,5,7-8,13,19-20,22H,4,6,9-12,14-18H2,(H,29,33)(H,30,34)
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1SC[CH]NCc3occc3)CC4CCC([CH]NCC5OCCC5)CC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.442; 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 · 1275106