Molecule card · MolClass #15959

1974555

1974555: 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: 15959
InChIKey: ZIEPKPQNBULFKX-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N6C(=O)C3C(c4ccccc4(CC23(CCCCC2)))n5c6(nnc5SCC(N)=O)
Standard InChI: InChI=1S/C27H27N5O2S/c1-17-8-7-10-19(14-17)31-24(34)22-23(32-25(31)29-30-26(32)35-16-21(28)33)20-11-4-3-9-18(20)15-27(22)12-5-2-6-13-27/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H2,28,33)
Stored Murcko scaffold: n1nc2n(c1)C=3c4ccccc4CC5(C3[CH]N2c6ccccc6)CCCCC5

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.

17411876#27281
17411780#51052

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.268; 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 · 1974555