Molecule card · MolClass #18144

1726928

1726928: 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: 18144
InChIKey: NICKHPIYESISFU-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC3Nc1cc(ccc1C(=O)N3(CC2CCCO2))C(=O)NCC4CCCO4)c5ccccc5
Standard InChI: InChI=1S/C27H29N3O5S/c31-24(18-6-2-1-3-7-18)17-36-27-29-23-14-19(25(32)28-15-20-8-4-12-34-20)10-11-22(23)26(33)30(27)16-21-9-5-13-35-21/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15-17H2,(H,28,32)
Stored Murcko scaffold: N=1c2cc(ccc2[CH]N(C1SC[CH]c3ccccc3)CC4OCCC4)[CH]NCC5OCCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 107 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.073; 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 · 1726928