Molecule card · MolClass #16832

1977762

1977762: 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: 16832
InChIKey: KNWVPAMBLJCVNQ-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(c3c1CCCCc1sc3(n2))N4CCN(CC4)Cc5ccc6OCOc6(c5)
Standard InChI: InChI=1S/C23H26N4O2S/c1-15-24-22(21-17-4-2-3-5-20(17)30-23(21)25-15)27-10-8-26(9-11-27)13-16-6-7-18-19(12-16)29-14-28-18/h6-7,12H,2-5,8-11,13-14H2,1H3
Stored Murcko scaffold: n1cnc(c2c1sc3c2CCCC3)N4CCN(Cc5ccc6OCOc6c5)CC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.547; 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 · 1977762