Molecule card · MolClass #18215

1976010

1976010: 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: 18215
InChIKey: VTYTYJJJUDGUPF-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)c4ncnc6c4SC(N6(c5ccccc5))=S
Standard InChI: InChI=1S/C28H24ClN5S2/c29-22-13-11-21(12-14-22)24(20-7-3-1-4-8-20)32-15-17-33(18-16-32)26-25-27(31-19-30-26)34(28(35)36-25)23-9-5-2-6-10-23/h1-14,19,24H,15-18H2
Stored Murcko scaffold: n1cnc(c2S[CH]N(c3ccccc3)c12)N4CCN(CC4)C(c5ccccc5)c6ccccc6

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.11 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.03; 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 · 1976010