Molecule card · MolClass #18095

1972802

1972802: 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: 18095
InChIKey: IZQHPDWJANCAFT-UHFFFAOYSA-N
Canonical SMILES: C=CCn4c(CCCN1C(=O)c3cccc2cccc(C1(=O))c23)nnc4SCC(=O)NCC5CCCNC5
Standard InChI: InChI=1S/C28H26N6O3S/c1-2-14-33-23(31-32-28(33)38-18-24(35)30-17-19-7-5-13-29-16-19)12-6-15-34-26(36)21-10-3-8-20-9-4-11-22(25(20)21)27(34)37/h2-5,7-11,13,16H,1,6,12,14-15,17-18H2,(H,30,35)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CSc2nnc([nH]2)CCCN3[CH]c4cccc5cccc([CH]3)c54

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.241; 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 · 1972802