Molecule card · MolClass #18511

1532381

1532381: 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: 18511
InChIKey: FCGBHYPPYIHMOT-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N3C2NC(n4c5ccccc5(nc4(C2SC3=S)))SCC(=O)Nc6ccc(cc6)N(C)C
Standard InChI: InChI=1S/C28H24N6O2S3/c1-32(2)18-13-11-17(12-14-18)29-23(35)16-38-27-31-26-24(25-30-21-9-4-5-10-22(21)34(25)27)39-28(37)33(26)19-7-6-8-20(15-19)36-3/h4-15H,16H2,1-3H3,(H,29,35)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)n3c(nc4ccccc43)C=5S[CH]N(c6ccccc6)C15

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.836; 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 · 1532381