Molecule card · MolClass #16795

1520733

1520733: 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: 16795
InChIKey: QCRZSMZYSHQZKS-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N3C2NC(n4c5ccccc5(nc4(C2SC3=S)))SCC(=O)N6CCCC6
Standard InChI: InChI=1S/C25H23N5O2S3/c1-2-32-17-11-9-16(10-12-17)29-23-21(35-25(29)33)22-26-18-7-3-4-8-19(18)30(22)24(27-23)34-15-20(31)28-13-5-6-14-28/h3-4,7-12H,2,5-6,13-15H2,1H3
Stored Murcko scaffold: N1=C(SC[CH]N2CCCC2)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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.132; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1520733